Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 6:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./MgNi3C.save/ file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 44 27 8 1328 625 104 Max 45 28 9 1331 646 107 Sum 1597 973 293 47833 22887 3791 bravais-lattice index = 14 lattice parameter (alat) = 7.1978 a.u. unit-cell volume = 372.9024 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.197777 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mg 10.00 24.30500 Mg( 1.00) Ni 10.00 58.69340 Ni( 1.00) C 4.00 12.01070 C( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 322 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 2) = ( 0.0000000 0.0119048 -0.0000000), wk = 0.0031056 k( 3) = ( 0.0000000 0.0238095 -0.0000000), wk = 0.0031056 k( 4) = ( 0.0000000 0.0357143 -0.0000000), wk = 0.0031056 k( 5) = ( 0.0000000 0.0476191 -0.0000000), wk = 0.0031056 k( 6) = ( 0.0000000 0.0595238 -0.0000000), wk = 0.0031056 k( 7) = ( 0.0000000 0.0714286 -0.0000000), wk = 0.0031056 k( 8) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0031056 k( 9) = ( 0.0000000 0.0952381 -0.0000000), wk = 0.0031056 k( 10) = ( 0.0000000 0.1071429 -0.0000000), wk = 0.0031056 k( 11) = ( 0.0000000 0.1190476 -0.0000000), wk = 0.0031056 k( 12) = ( 0.0000000 0.1309524 -0.0000000), wk = 0.0031056 k( 13) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0031056 k( 14) = ( 0.0000000 0.1547619 -0.0000000), wk = 0.0031056 k( 15) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0031056 k( 16) = ( 0.0000000 0.1785714 -0.0000000), wk = 0.0031056 k( 17) = ( 0.0000000 0.1904762 -0.0000000), wk = 0.0031056 k( 18) = ( 0.0000000 0.2023810 -0.0000000), wk = 0.0031056 k( 19) = ( 0.0000000 0.2142857 -0.0000000), wk = 0.0031056 k( 20) = ( 0.0000000 0.2261905 -0.0000000), wk = 0.0031056 k( 21) = ( 0.0000000 0.2380952 -0.0000000), wk = 0.0031056 k( 22) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0031056 k( 23) = ( 0.0000000 0.2619048 -0.0000000), wk = 0.0031056 k( 24) = ( 0.0000000 0.2738095 -0.0000000), wk = 0.0031056 k( 25) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0031056 k( 26) = ( 0.0000000 0.2976190 -0.0000000), wk = 0.0031056 k( 27) = ( 0.0000000 0.3095238 -0.0000000), wk = 0.0031056 k( 28) = ( 0.0000000 0.3214286 -0.0000000), wk = 0.0031056 k( 29) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0031056 k( 30) = ( 0.0000000 0.3452381 -0.0000000), wk = 0.0031056 k( 31) = ( 0.0000000 0.3571429 -0.0000000), wk = 0.0031056 k( 32) = ( 0.0000000 0.3690476 -0.0000000), wk = 0.0031056 k( 33) = ( 0.0000000 0.3809524 -0.0000000), wk = 0.0031056 k( 34) = ( 0.0000000 0.3928571 -0.0000000), wk = 0.0031056 k( 35) = ( 0.0000000 0.4047619 -0.0000000), wk = 0.0031056 k( 36) = ( 0.0000000 0.4166667 -0.0000000), wk = 0.0031056 k( 37) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0031056 k( 38) = ( 0.0000000 0.4404762 -0.0000000), wk = 0.0031056 k( 39) = ( 0.0000000 0.4523810 -0.0000000), wk = 0.0031056 k( 40) = ( 0.0000000 0.4642857 -0.0000000), wk = 0.0031056 k( 41) = ( 0.0000000 0.4761905 -0.0000000), wk = 0.0031056 k( 42) = ( 0.0000000 0.4880952 -0.0000000), wk = 0.0031056 k( 43) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031056 k( 44) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031056 k( 45) = ( 0.0119048 0.5000000 -0.0000000), wk = 0.0031056 k( 46) = ( 0.0238095 0.5000000 -0.0000000), wk = 0.0031056 k( 47) = ( 0.0357143 0.5000000 -0.0000000), wk = 0.0031056 k( 48) = ( 0.0476191 0.5000000 -0.0000000), wk = 0.0031056 k( 49) = ( 0.0595238 0.5000000 -0.0000000), wk = 0.0031056 k( 50) = ( 0.0714286 0.5000000 -0.0000000), wk = 0.0031056 k( 51) = ( 0.0833333 0.5000000 -0.0000000), wk = 0.0031056 k( 52) = ( 0.0952381 0.5000000 -0.0000000), wk = 0.0031056 k( 53) = ( 0.1071429 0.5000000 -0.0000000), wk = 0.0031056 k( 54) = ( 0.1190476 0.5000000 -0.0000000), wk = 0.0031056 k( 55) = ( 0.1309524 0.5000000 -0.0000000), wk = 0.0031056 k( 56) = ( 0.1428571 0.5000000 -0.0000000), wk = 0.0031056 k( 57) = ( 0.1547619 0.5000000 -0.0000000), wk = 0.0031056 k( 58) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0031056 k( 59) = ( 0.1785714 0.5000000 -0.0000000), wk = 0.0031056 k( 60) = ( 0.1904762 0.5000000 -0.0000000), wk = 0.0031056 k( 61) = ( 0.2023810 0.5000000 -0.0000000), wk = 0.0031056 k( 62) = ( 0.2142857 0.5000000 -0.0000000), wk = 0.0031056 k( 63) = ( 0.2261905 0.5000000 -0.0000000), wk = 0.0031056 k( 64) = ( 0.2380952 0.5000000 -0.0000000), wk = 0.0031056 k( 65) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0031056 k( 66) = ( 0.2619048 0.5000000 -0.0000000), wk = 0.0031056 k( 67) = ( 0.2738095 0.5000000 -0.0000000), wk = 0.0031056 k( 68) = ( 0.2857143 0.5000000 -0.0000000), wk = 0.0031056 k( 69) = ( 0.2976190 0.5000000 -0.0000000), wk = 0.0031056 k( 70) = ( 0.3095238 0.5000000 -0.0000000), wk = 0.0031056 k( 71) = ( 0.3214286 0.5000000 -0.0000000), wk = 0.0031056 k( 72) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0031056 k( 73) = ( 0.3452381 0.5000000 -0.0000000), wk = 0.0031056 k( 74) = ( 0.3571429 0.5000000 -0.0000000), wk = 0.0031056 k( 75) = ( 0.3690476 0.5000000 -0.0000000), wk = 0.0031056 k( 76) = ( 0.3809524 0.5000000 -0.0000000), wk = 0.0031056 k( 77) = ( 0.3928571 0.5000000 -0.0000000), wk = 0.0031056 k( 78) = ( 0.4047619 0.5000000 -0.0000000), wk = 0.0031056 k( 79) = ( 0.4166667 0.5000000 -0.0000000), wk = 0.0031056 k( 80) = ( 0.4285714 0.5000000 -0.0000000), wk = 0.0031056 k( 81) = ( 0.4404762 0.5000000 -0.0000000), wk = 0.0031056 k( 82) = ( 0.4523810 0.5000000 -0.0000000), wk = 0.0031056 k( 83) = ( 0.4642857 0.5000000 -0.0000000), wk = 0.0031056 k( 84) = ( 0.4761905 0.5000000 -0.0000000), wk = 0.0031056 k( 85) = ( 0.4880952 0.5000000 -0.0000000), wk = 0.0031056 k( 86) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031056 k( 87) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031056 k( 88) = ( 0.4915254 0.4915254 -0.0000000), wk = 0.0031056 k( 89) = ( 0.4830508 0.4830508 -0.0000000), wk = 0.0031056 k( 90) = ( 0.4745763 0.4745763 -0.0000000), wk = 0.0031056 k( 91) = ( 0.4661017 0.4661017 -0.0000000), wk = 0.0031056 k( 92) = ( 0.4576271 0.4576271 -0.0000000), wk = 0.0031056 k( 93) = ( 0.4491525 0.4491525 -0.0000000), wk = 0.0031056 k( 94) = ( 0.4406780 0.4406780 -0.0000000), wk = 0.0031056 k( 95) = ( 0.4322034 0.4322034 -0.0000000), wk = 0.0031056 k( 96) = ( 0.4237288 0.4237288 -0.0000000), wk = 0.0031056 k( 97) = ( 0.4152542 0.4152542 -0.0000000), wk = 0.0031056 k( 98) = ( 0.4067797 0.4067797 -0.0000000), wk = 0.0031056 k( 99) = ( 0.3983051 0.3983051 -0.0000000), wk = 0.0031056 k( 100) = ( 0.3898305 0.3898305 -0.0000000), wk = 0.0031056 k( 101) = ( 0.3813559 0.3813559 -0.0000000), wk = 0.0031056 k( 102) = ( 0.3728814 0.3728814 -0.0000000), wk = 0.0031056 k( 103) = ( 0.3644068 0.3644068 -0.0000000), wk = 0.0031056 k( 104) = ( 0.3559322 0.3559322 -0.0000000), wk = 0.0031056 k( 105) = ( 0.3474576 0.3474576 -0.0000000), wk = 0.0031056 k( 106) = ( 0.3389831 0.3389830 -0.0000000), wk = 0.0031056 k( 107) = ( 0.3305085 0.3305085 -0.0000000), wk = 0.0031056 k( 108) = ( 0.3220339 0.3220339 -0.0000000), wk = 0.0031056 k( 109) = ( 0.3135593 0.3135593 -0.0000000), wk = 0.0031056 k( 110) = ( 0.3050848 0.3050847 -0.0000000), wk = 0.0031056 k( 111) = ( 0.2966102 0.2966102 -0.0000000), wk = 0.0031056 k( 112) = ( 0.2881356 0.2881356 -0.0000000), wk = 0.0031056 k( 113) = ( 0.2796610 0.2796610 -0.0000000), wk = 0.0031056 k( 114) = ( 0.2711864 0.2711864 -0.0000000), wk = 0.0031056 k( 115) = ( 0.2627119 0.2627119 -0.0000000), wk = 0.0031056 k( 116) = ( 0.2542373 0.2542373 -0.0000000), wk = 0.0031056 k( 117) = ( 0.2457627 0.2457627 -0.0000000), wk = 0.0031056 k( 118) = ( 0.2372881 0.2372881 -0.0000000), wk = 0.0031056 k( 119) = ( 0.2288136 0.2288136 -0.0000000), wk = 0.0031056 k( 120) = ( 0.2203390 0.2203390 -0.0000000), wk = 0.0031056 k( 121) = ( 0.2118644 0.2118644 -0.0000000), wk = 0.0031056 k( 122) = ( 0.2033898 0.2033898 -0.0000000), wk = 0.0031056 k( 123) = ( 0.1949153 0.1949152 -0.0000000), wk = 0.0031056 k( 124) = ( 0.1864407 0.1864407 -0.0000000), wk = 0.0031056 k( 125) = ( 0.1779661 0.1779661 -0.0000000), wk = 0.0031056 k( 126) = ( 0.1694915 0.1694915 -0.0000000), wk = 0.0031056 k( 127) = ( 0.1610169 0.1610169 -0.0000000), wk = 0.0031056 k( 128) = ( 0.1525424 0.1525424 -0.0000000), wk = 0.0031056 k( 129) = ( 0.1440678 0.1440678 -0.0000000), wk = 0.0031056 k( 130) = ( 0.1355932 0.1355932 -0.0000000), wk = 0.0031056 k( 131) = ( 0.1271186 0.1271186 -0.0000000), wk = 0.0031056 k( 132) = ( 0.1186441 0.1186441 -0.0000000), wk = 0.0031056 k( 133) = ( 0.1101695 0.1101695 -0.0000000), wk = 0.0031056 k( 134) = ( 0.1016949 0.1016949 -0.0000000), wk = 0.0031056 k( 135) = ( 0.0932203 0.0932203 -0.0000000), wk = 0.0031056 k( 136) = ( 0.0847458 0.0847458 -0.0000000), wk = 0.0031056 k( 137) = ( 0.0762712 0.0762712 -0.0000000), wk = 0.0031056 k( 138) = ( 0.0677966 0.0677966 -0.0000000), wk = 0.0031056 k( 139) = ( 0.0593220 0.0593220 -0.0000000), wk = 0.0031056 k( 140) = ( 0.0508475 0.0508475 -0.0000000), wk = 0.0031056 k( 141) = ( 0.0423729 0.0423729 -0.0000000), wk = 0.0031056 k( 142) = ( 0.0338983 0.0338983 -0.0000000), wk = 0.0031056 k( 143) = ( 0.0254237 0.0254237 -0.0000000), wk = 0.0031056 k( 144) = ( 0.0169491 0.0169491 -0.0000000), wk = 0.0031056 k( 145) = ( 0.0084746 0.0084746 -0.0000000), wk = 0.0031056 k( 146) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 147) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 148) = ( 0.0069444 0.0069444 0.0069444), wk = 0.0031056 k( 149) = ( 0.0138889 0.0138889 0.0138889), wk = 0.0031056 k( 150) = ( 0.0208333 0.0208333 0.0208333), wk = 0.0031056 k( 151) = ( 0.0277778 0.0277778 0.0277778), wk = 0.0031056 k( 152) = ( 0.0347222 0.0347222 0.0347222), wk = 0.0031056 k( 153) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0031056 k( 154) = ( 0.0486111 0.0486111 0.0486111), wk = 0.0031056 k( 155) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0031056 k( 156) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0031056 k( 157) = ( 0.0694444 0.0694444 0.0694444), wk = 0.0031056 k( 158) = ( 0.0763889 0.0763889 0.0763889), wk = 0.0031056 k( 159) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0031056 k( 160) = ( 0.0902778 0.0902778 0.0902778), wk = 0.0031056 k( 161) = ( 0.0972222 0.0972222 0.0972222), wk = 0.0031056 k( 162) = ( 0.1041667 0.1041667 0.1041667), wk = 0.0031056 k( 163) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0031056 k( 164) = ( 0.1180556 0.1180556 0.1180556), wk = 0.0031056 k( 165) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0031056 k( 166) = ( 0.1319444 0.1319444 0.1319444), wk = 0.0031056 k( 167) = ( 0.1388889 0.1388889 0.1388889), wk = 0.0031056 k( 168) = ( 0.1458333 0.1458333 0.1458333), wk = 0.0031056 k( 169) = ( 0.1527778 0.1527778 0.1527778), wk = 0.0031056 k( 170) = ( 0.1597222 0.1597222 0.1597222), wk = 0.0031056 k( 171) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0031056 k( 172) = ( 0.1736111 0.1736111 0.1736111), wk = 0.0031056 k( 173) = ( 0.1805556 0.1805556 0.1805556), wk = 0.0031056 k( 174) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0031056 k( 175) = ( 0.1944444 0.1944444 0.1944444), wk = 0.0031056 k( 176) = ( 0.2013889 0.2013889 0.2013889), wk = 0.0031056 k( 177) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0031056 k( 178) = ( 0.2152778 0.2152778 0.2152778), wk = 0.0031056 k( 179) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0031056 k( 180) = ( 0.2291667 0.2291667 0.2291667), wk = 0.0031056 k( 181) = ( 0.2361111 0.2361111 0.2361111), wk = 0.0031056 k( 182) = ( 0.2430556 0.2430556 0.2430556), wk = 0.0031056 k( 183) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031056 k( 184) = ( 0.2569444 0.2569444 0.2569444), wk = 0.0031056 k( 185) = ( 0.2638889 0.2638889 0.2638889), wk = 0.0031056 k( 186) = ( 0.2708333 0.2708333 0.2708333), wk = 0.0031056 k( 187) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0031056 k( 188) = ( 0.2847222 0.2847222 0.2847222), wk = 0.0031056 k( 189) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0031056 k( 190) = ( 0.2986111 0.2986111 0.2986111), wk = 0.0031056 k( 191) = ( 0.3055556 0.3055556 0.3055556), wk = 0.0031056 k( 192) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0031056 k( 193) = ( 0.3194444 0.3194444 0.3194444), wk = 0.0031056 k( 194) = ( 0.3263889 0.3263889 0.3263889), wk = 0.0031056 k( 195) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0031056 k( 196) = ( 0.3402778 0.3402778 0.3402778), wk = 0.0031056 k( 197) = ( 0.3472222 0.3472222 0.3472222), wk = 0.0031056 k( 198) = ( 0.3541667 0.3541667 0.3541667), wk = 0.0031056 k( 199) = ( 0.3611111 0.3611111 0.3611111), wk = 0.0031056 k( 200) = ( 0.3680556 0.3680556 0.3680556), wk = 0.0031056 k( 201) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0031056 k( 202) = ( 0.3819444 0.3819444 0.3819444), wk = 0.0031056 k( 203) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0031056 k( 204) = ( 0.3958333 0.3958333 0.3958333), wk = 0.0031056 k( 205) = ( 0.4027778 0.4027778 0.4027778), wk = 0.0031056 k( 206) = ( 0.4097222 0.4097222 0.4097222), wk = 0.0031056 k( 207) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0031056 k( 208) = ( 0.4236111 0.4236111 0.4236111), wk = 0.0031056 k( 209) = ( 0.4305556 0.4305556 0.4305556), wk = 0.0031056 k( 210) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0031056 k( 211) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0031056 k( 212) = ( 0.4513889 0.4513889 0.4513889), wk = 0.0031056 k( 213) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0031056 k( 214) = ( 0.4652778 0.4652778 0.4652778), wk = 0.0031056 k( 215) = ( 0.4722222 0.4722222 0.4722222), wk = 0.0031056 k( 216) = ( 0.4791667 0.4791667 0.4791667), wk = 0.0031056 k( 217) = ( 0.4861111 0.4861111 0.4861111), wk = 0.0031056 k( 218) = ( 0.4930556 0.4930556 0.4930556), wk = 0.0031056 k( 219) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031056 k( 220) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031056 k( 221) = ( 0.4915254 0.5000000 0.4915254), wk = 0.0031056 k( 222) = ( 0.4830508 0.5000000 0.4830508), wk = 0.0031056 k( 223) = ( 0.4745763 0.5000000 0.4745763), wk = 0.0031056 k( 224) = ( 0.4661017 0.5000000 0.4661017), wk = 0.0031056 k( 225) = ( 0.4576271 0.5000000 0.4576271), wk = 0.0031056 k( 226) = ( 0.4491525 0.5000000 0.4491525), wk = 0.0031056 k( 227) = ( 0.4406780 0.5000000 0.4406780), wk = 0.0031056 k( 228) = ( 0.4322034 0.5000000 0.4322034), wk = 0.0031056 k( 229) = ( 0.4237288 0.5000000 0.4237288), wk = 0.0031056 k( 230) = ( 0.4152542 0.5000000 0.4152542), wk = 0.0031056 k( 231) = ( 0.4067797 0.5000000 0.4067797), wk = 0.0031056 k( 232) = ( 0.3983051 0.5000000 0.3983051), wk = 0.0031056 k( 233) = ( 0.3898305 0.5000000 0.3898305), wk = 0.0031056 k( 234) = ( 0.3813559 0.5000000 0.3813559), wk = 0.0031056 k( 235) = ( 0.3728814 0.5000000 0.3728814), wk = 0.0031056 k( 236) = ( 0.3644068 0.5000000 0.3644068), wk = 0.0031056 k( 237) = ( 0.3559322 0.5000000 0.3559322), wk = 0.0031056 k( 238) = ( 0.3474576 0.5000000 0.3474576), wk = 0.0031056 k( 239) = ( 0.3389831 0.5000000 0.3389830), wk = 0.0031056 k( 240) = ( 0.3305085 0.5000000 0.3305085), wk = 0.0031056 k( 241) = ( 0.3220339 0.5000000 0.3220339), wk = 0.0031056 k( 242) = ( 0.3135593 0.5000000 0.3135593), wk = 0.0031056 k( 243) = ( 0.3050848 0.5000000 0.3050847), wk = 0.0031056 k( 244) = ( 0.2966102 0.5000000 0.2966102), wk = 0.0031056 k( 245) = ( 0.2881356 0.5000000 0.2881356), wk = 0.0031056 k( 246) = ( 0.2796610 0.5000000 0.2796610), wk = 0.0031056 k( 247) = ( 0.2711864 0.5000000 0.2711864), wk = 0.0031056 k( 248) = ( 0.2627119 0.5000000 0.2627119), wk = 0.0031056 k( 249) = ( 0.2542373 0.5000000 0.2542373), wk = 0.0031056 k( 250) = ( 0.2457627 0.5000000 0.2457627), wk = 0.0031056 k( 251) = ( 0.2372881 0.5000000 0.2372881), wk = 0.0031056 k( 252) = ( 0.2288136 0.5000000 0.2288136), wk = 0.0031056 k( 253) = ( 0.2203390 0.5000000 0.2203390), wk = 0.0031056 k( 254) = ( 0.2118644 0.5000000 0.2118644), wk = 0.0031056 k( 255) = ( 0.2033898 0.5000000 0.2033898), wk = 0.0031056 k( 256) = ( 0.1949153 0.5000000 0.1949152), wk = 0.0031056 k( 257) = ( 0.1864407 0.5000000 0.1864407), wk = 0.0031056 k( 258) = ( 0.1779661 0.5000000 0.1779661), wk = 0.0031056 k( 259) = ( 0.1694915 0.5000000 0.1694915), wk = 0.0031056 k( 260) = ( 0.1610169 0.5000000 0.1610169), wk = 0.0031056 k( 261) = ( 0.1525424 0.5000000 0.1525424), wk = 0.0031056 k( 262) = ( 0.1440678 0.5000000 0.1440678), wk = 0.0031056 k( 263) = ( 0.1355932 0.5000000 0.1355932), wk = 0.0031056 k( 264) = ( 0.1271186 0.5000000 0.1271186), wk = 0.0031056 k( 265) = ( 0.1186441 0.5000000 0.1186441), wk = 0.0031056 k( 266) = ( 0.1101695 0.5000000 0.1101695), wk = 0.0031056 k( 267) = ( 0.1016949 0.5000000 0.1016949), wk = 0.0031056 k( 268) = ( 0.0932203 0.5000000 0.0932203), wk = 0.0031056 k( 269) = ( 0.0847458 0.5000000 0.0847458), wk = 0.0031056 k( 270) = ( 0.0762712 0.5000000 0.0762712), wk = 0.0031056 k( 271) = ( 0.0677966 0.5000000 0.0677966), wk = 0.0031056 k( 272) = ( 0.0593220 0.5000000 0.0593220), wk = 0.0031056 k( 273) = ( 0.0508475 0.5000000 0.0508475), wk = 0.0031056 k( 274) = ( 0.0423729 0.5000000 0.0423729), wk = 0.0031056 k( 275) = ( 0.0338983 0.5000000 0.0338983), wk = 0.0031056 k( 276) = ( 0.0254237 0.5000000 0.0254237), wk = 0.0031056 k( 277) = ( 0.0169491 0.5000000 0.0169491), wk = 0.0031056 k( 278) = ( 0.0084746 0.5000000 0.0084746), wk = 0.0031056 k( 279) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031056 k( 280) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031056 k( 281) = ( 0.5000000 0.5000000 0.0119048), wk = 0.0031056 k( 282) = ( 0.5000000 0.5000000 0.0238095), wk = 0.0031056 k( 283) = ( 0.5000000 0.5000000 0.0357143), wk = 0.0031056 k( 284) = ( 0.5000000 0.5000000 0.0476190), wk = 0.0031056 k( 285) = ( 0.5000000 0.5000000 0.0595238), wk = 0.0031056 k( 286) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0031056 k( 287) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0031056 k( 288) = ( 0.5000000 0.5000000 0.0952381), wk = 0.0031056 k( 289) = ( 0.5000000 0.5000000 0.1071429), wk = 0.0031056 k( 290) = ( 0.5000000 0.5000000 0.1190476), wk = 0.0031056 k( 291) = ( 0.5000000 0.5000000 0.1309524), wk = 0.0031056 k( 292) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0031056 k( 293) = ( 0.5000000 0.5000000 0.1547619), wk = 0.0031056 k( 294) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0031056 k( 295) = ( 0.5000000 0.5000000 0.1785714), wk = 0.0031056 k( 296) = ( 0.5000000 0.5000000 0.1904762), wk = 0.0031056 k( 297) = ( 0.5000000 0.5000000 0.2023809), wk = 0.0031056 k( 298) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0031056 k( 299) = ( 0.5000000 0.5000000 0.2261905), wk = 0.0031056 k( 300) = ( 0.5000000 0.5000000 0.2380952), wk = 0.0031056 k( 301) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0031056 k( 302) = ( 0.5000000 0.5000000 0.2619048), wk = 0.0031056 k( 303) = ( 0.5000000 0.5000000 0.2738095), wk = 0.0031056 k( 304) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0031056 k( 305) = ( 0.5000000 0.5000000 0.2976190), wk = 0.0031056 k( 306) = ( 0.5000000 0.5000000 0.3095238), wk = 0.0031056 k( 307) = ( 0.5000000 0.5000000 0.3214286), wk = 0.0031056 k( 308) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0031056 k( 309) = ( 0.5000000 0.5000000 0.3452381), wk = 0.0031056 k( 310) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0031056 k( 311) = ( 0.5000000 0.5000000 0.3690476), wk = 0.0031056 k( 312) = ( 0.5000000 0.5000000 0.3809524), wk = 0.0031056 k( 313) = ( 0.5000000 0.5000000 0.3928571), wk = 0.0031056 k( 314) = ( 0.5000000 0.5000000 0.4047619), wk = 0.0031056 k( 315) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0031056 k( 316) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0031056 k( 317) = ( 0.5000000 0.5000000 0.4404762), wk = 0.0031056 k( 318) = ( 0.5000000 0.5000000 0.4523809), wk = 0.0031056 k( 319) = ( 0.5000000 0.5000000 0.4642857), wk = 0.0031056 k( 320) = ( 0.5000000 0.5000000 0.4761905), wk = 0.0031056 k( 321) = ( 0.5000000 0.5000000 0.4880952), wk = 0.0031056 k( 322) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031056 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 2) = ( 0.0000000 0.0119048 0.0000000), wk = 0.0031056 k( 3) = ( 0.0000000 0.0238095 0.0000000), wk = 0.0031056 k( 4) = ( 0.0000000 0.0357143 0.0000000), wk = 0.0031056 k( 5) = ( 0.0000000 0.0476191 0.0000000), wk = 0.0031056 k( 6) = ( 0.0000000 0.0595238 0.0000000), wk = 0.0031056 k( 7) = ( 0.0000000 0.0714286 0.0000000), wk = 0.0031056 k( 8) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0031056 k( 9) = ( 0.0000000 0.0952381 0.0000000), wk = 0.0031056 k( 10) = ( 0.0000000 0.1071429 0.0000000), wk = 0.0031056 k( 11) = ( 0.0000000 0.1190476 0.0000000), wk = 0.0031056 k( 12) = ( 0.0000000 0.1309524 0.0000000), wk = 0.0031056 k( 13) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0031056 k( 14) = ( 0.0000000 0.1547619 0.0000000), wk = 0.0031056 k( 15) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0031056 k( 16) = ( 0.0000000 0.1785714 0.0000000), wk = 0.0031056 k( 17) = ( 0.0000000 0.1904762 0.0000000), wk = 0.0031056 k( 18) = ( 0.0000000 0.2023810 0.0000000), wk = 0.0031056 k( 19) = ( 0.0000000 0.2142857 0.0000000), wk = 0.0031056 k( 20) = ( 0.0000000 0.2261905 0.0000000), wk = 0.0031056 k( 21) = ( 0.0000000 0.2380952 0.0000000), wk = 0.0031056 k( 22) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0031056 k( 23) = ( 0.0000000 0.2619048 0.0000000), wk = 0.0031056 k( 24) = ( 0.0000000 0.2738095 0.0000000), wk = 0.0031056 k( 25) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0031056 k( 26) = ( 0.0000000 0.2976190 0.0000000), wk = 0.0031056 k( 27) = ( 0.0000000 0.3095238 0.0000000), wk = 0.0031056 k( 28) = ( 0.0000000 0.3214286 0.0000000), wk = 0.0031056 k( 29) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0031056 k( 30) = ( 0.0000000 0.3452381 0.0000000), wk = 0.0031056 k( 31) = ( 0.0000000 0.3571429 0.0000000), wk = 0.0031056 k( 32) = ( 0.0000000 0.3690476 0.0000000), wk = 0.0031056 k( 33) = ( 0.0000000 0.3809524 0.0000000), wk = 0.0031056 k( 34) = ( 0.0000000 0.3928571 0.0000000), wk = 0.0031056 k( 35) = ( 0.0000000 0.4047619 0.0000000), wk = 0.0031056 k( 36) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0031056 k( 37) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0031056 k( 38) = ( 0.0000000 0.4404762 0.0000000), wk = 0.0031056 k( 39) = ( 0.0000000 0.4523810 0.0000000), wk = 0.0031056 k( 40) = ( 0.0000000 0.4642857 0.0000000), wk = 0.0031056 k( 41) = ( 0.0000000 0.4761905 0.0000000), wk = 0.0031056 k( 42) = ( 0.0000000 0.4880952 0.0000000), wk = 0.0031056 k( 43) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031056 k( 44) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031056 k( 45) = ( 0.0119048 0.5000000 0.0000000), wk = 0.0031056 k( 46) = ( 0.0238095 0.5000000 0.0000000), wk = 0.0031056 k( 47) = ( 0.0357143 0.5000000 0.0000000), wk = 0.0031056 k( 48) = ( 0.0476191 0.5000000 0.0000000), wk = 0.0031056 k( 49) = ( 0.0595238 0.5000000 0.0000000), wk = 0.0031056 k( 50) = ( 0.0714286 0.5000000 0.0000000), wk = 0.0031056 k( 51) = ( 0.0833333 0.5000000 0.0000000), wk = 0.0031056 k( 52) = ( 0.0952381 0.5000000 0.0000000), wk = 0.0031056 k( 53) = ( 0.1071429 0.5000000 0.0000000), wk = 0.0031056 k( 54) = ( 0.1190476 0.5000000 0.0000000), wk = 0.0031056 k( 55) = ( 0.1309524 0.5000000 0.0000000), wk = 0.0031056 k( 56) = ( 0.1428571 0.5000000 0.0000000), wk = 0.0031056 k( 57) = ( 0.1547619 0.5000000 0.0000000), wk = 0.0031056 k( 58) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0031056 k( 59) = ( 0.1785714 0.5000000 0.0000000), wk = 0.0031056 k( 60) = ( 0.1904762 0.5000000 0.0000000), wk = 0.0031056 k( 61) = ( 0.2023810 0.5000000 0.0000000), wk = 0.0031056 k( 62) = ( 0.2142857 0.5000000 0.0000000), wk = 0.0031056 k( 63) = ( 0.2261905 0.5000000 0.0000000), wk = 0.0031056 k( 64) = ( 0.2380952 0.5000000 0.0000000), wk = 0.0031056 k( 65) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0031056 k( 66) = ( 0.2619048 0.5000000 0.0000000), wk = 0.0031056 k( 67) = ( 0.2738095 0.5000000 0.0000000), wk = 0.0031056 k( 68) = ( 0.2857143 0.5000000 0.0000000), wk = 0.0031056 k( 69) = ( 0.2976190 0.5000000 0.0000000), wk = 0.0031056 k( 70) = ( 0.3095238 0.5000000 0.0000000), wk = 0.0031056 k( 71) = ( 0.3214286 0.5000000 -0.0000000), wk = 0.0031056 k( 72) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0031056 k( 73) = ( 0.3452381 0.5000000 0.0000000), wk = 0.0031056 k( 74) = ( 0.3571429 0.5000000 0.0000000), wk = 0.0031056 k( 75) = ( 0.3690476 0.5000000 0.0000000), wk = 0.0031056 k( 76) = ( 0.3809524 0.5000000 0.0000000), wk = 0.0031056 k( 77) = ( 0.3928571 0.5000000 -0.0000000), wk = 0.0031056 k( 78) = ( 0.4047619 0.5000000 0.0000000), wk = 0.0031056 k( 79) = ( 0.4166667 0.5000000 0.0000000), wk = 0.0031056 k( 80) = ( 0.4285714 0.5000000 0.0000000), wk = 0.0031056 k( 81) = ( 0.4404762 0.5000000 0.0000000), wk = 0.0031056 k( 82) = ( 0.4523810 0.5000000 0.0000000), wk = 0.0031056 k( 83) = ( 0.4642857 0.5000000 0.0000000), wk = 0.0031056 k( 84) = ( 0.4761905 0.5000000 0.0000000), wk = 0.0031056 k( 85) = ( 0.4880952 0.5000000 0.0000000), wk = 0.0031056 k( 86) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031056 k( 87) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031056 k( 88) = ( 0.4915254 0.4915254 0.0000000), wk = 0.0031056 k( 89) = ( 0.4830508 0.4830508 0.0000000), wk = 0.0031056 k( 90) = ( 0.4745763 0.4745763 0.0000000), wk = 0.0031056 k( 91) = ( 0.4661017 0.4661017 0.0000000), wk = 0.0031056 k( 92) = ( 0.4576271 0.4576271 0.0000000), wk = 0.0031056 k( 93) = ( 0.4491525 0.4491525 0.0000000), wk = 0.0031056 k( 94) = ( 0.4406780 0.4406780 0.0000000), wk = 0.0031056 k( 95) = ( 0.4322034 0.4322034 0.0000000), wk = 0.0031056 k( 96) = ( 0.4237288 0.4237288 0.0000000), wk = 0.0031056 k( 97) = ( 0.4152542 0.4152542 0.0000000), wk = 0.0031056 k( 98) = ( 0.4067797 0.4067797 0.0000000), wk = 0.0031056 k( 99) = ( 0.3983051 0.3983051 0.0000000), wk = 0.0031056 k( 100) = ( 0.3898305 0.3898305 0.0000000), wk = 0.0031056 k( 101) = ( 0.3813559 0.3813559 0.0000000), wk = 0.0031056 k( 102) = ( 0.3728814 0.3728814 0.0000000), wk = 0.0031056 k( 103) = ( 0.3644068 0.3644068 0.0000000), wk = 0.0031056 k( 104) = ( 0.3559322 0.3559322 0.0000000), wk = 0.0031056 k( 105) = ( 0.3474576 0.3474576 0.0000000), wk = 0.0031056 k( 106) = ( 0.3389831 0.3389831 0.0000000), wk = 0.0031056 k( 107) = ( 0.3305085 0.3305085 0.0000000), wk = 0.0031056 k( 108) = ( 0.3220339 0.3220339 0.0000000), wk = 0.0031056 k( 109) = ( 0.3135593 0.3135593 0.0000000), wk = 0.0031056 k( 110) = ( 0.3050848 0.3050848 0.0000000), wk = 0.0031056 k( 111) = ( 0.2966102 0.2966102 0.0000000), wk = 0.0031056 k( 112) = ( 0.2881356 0.2881356 0.0000000), wk = 0.0031056 k( 113) = ( 0.2796610 0.2796610 0.0000000), wk = 0.0031056 k( 114) = ( 0.2711864 0.2711864 0.0000000), wk = 0.0031056 k( 115) = ( 0.2627119 0.2627119 0.0000000), wk = 0.0031056 k( 116) = ( 0.2542373 0.2542373 0.0000000), wk = 0.0031056 k( 117) = ( 0.2457627 0.2457627 0.0000000), wk = 0.0031056 k( 118) = ( 0.2372881 0.2372881 0.0000000), wk = 0.0031056 k( 119) = ( 0.2288136 0.2288136 0.0000000), wk = 0.0031056 k( 120) = ( 0.2203390 0.2203390 0.0000000), wk = 0.0031056 k( 121) = ( 0.2118644 0.2118644 0.0000000), wk = 0.0031056 k( 122) = ( 0.2033898 0.2033898 0.0000000), wk = 0.0031056 k( 123) = ( 0.1949153 0.1949153 0.0000000), wk = 0.0031056 k( 124) = ( 0.1864407 0.1864407 0.0000000), wk = 0.0031056 k( 125) = ( 0.1779661 0.1779661 0.0000000), wk = 0.0031056 k( 126) = ( 0.1694915 0.1694915 0.0000000), wk = 0.0031056 k( 127) = ( 0.1610169 0.1610169 0.0000000), wk = 0.0031056 k( 128) = ( 0.1525424 0.1525424 0.0000000), wk = 0.0031056 k( 129) = ( 0.1440678 0.1440678 0.0000000), wk = 0.0031056 k( 130) = ( 0.1355932 0.1355932 0.0000000), wk = 0.0031056 k( 131) = ( 0.1271186 0.1271186 0.0000000), wk = 0.0031056 k( 132) = ( 0.1186441 0.1186441 0.0000000), wk = 0.0031056 k( 133) = ( 0.1101695 0.1101695 0.0000000), wk = 0.0031056 k( 134) = ( 0.1016949 0.1016949 0.0000000), wk = 0.0031056 k( 135) = ( 0.0932203 0.0932203 0.0000000), wk = 0.0031056 k( 136) = ( 0.0847458 0.0847458 0.0000000), wk = 0.0031056 k( 137) = ( 0.0762712 0.0762712 0.0000000), wk = 0.0031056 k( 138) = ( 0.0677966 0.0677966 0.0000000), wk = 0.0031056 k( 139) = ( 0.0593220 0.0593220 0.0000000), wk = 0.0031056 k( 140) = ( 0.0508475 0.0508475 0.0000000), wk = 0.0031056 k( 141) = ( 0.0423729 0.0423729 0.0000000), wk = 0.0031056 k( 142) = ( 0.0338983 0.0338983 0.0000000), wk = 0.0031056 k( 143) = ( 0.0254237 0.0254237 0.0000000), wk = 0.0031056 k( 144) = ( 0.0169491 0.0169491 0.0000000), wk = 0.0031056 k( 145) = ( 0.0084746 0.0084746 0.0000000), wk = 0.0031056 k( 146) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 147) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 148) = ( 0.0069444 0.0069444 0.0069444), wk = 0.0031056 k( 149) = ( 0.0138889 0.0138889 0.0138889), wk = 0.0031056 k( 150) = ( 0.0208333 0.0208333 0.0208333), wk = 0.0031056 k( 151) = ( 0.0277778 0.0277778 0.0277778), wk = 0.0031056 k( 152) = ( 0.0347222 0.0347222 0.0347222), wk = 0.0031056 k( 153) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0031056 k( 154) = ( 0.0486111 0.0486111 0.0486111), wk = 0.0031056 k( 155) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0031056 k( 156) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0031056 k( 157) = ( 0.0694444 0.0694444 0.0694444), wk = 0.0031056 k( 158) = ( 0.0763889 0.0763889 0.0763889), wk = 0.0031056 k( 159) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0031056 k( 160) = ( 0.0902778 0.0902778 0.0902778), wk = 0.0031056 k( 161) = ( 0.0972222 0.0972222 0.0972222), wk = 0.0031056 k( 162) = ( 0.1041667 0.1041667 0.1041667), wk = 0.0031056 k( 163) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0031056 k( 164) = ( 0.1180556 0.1180556 0.1180556), wk = 0.0031056 k( 165) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0031056 k( 166) = ( 0.1319444 0.1319444 0.1319444), wk = 0.0031056 k( 167) = ( 0.1388889 0.1388889 0.1388889), wk = 0.0031056 k( 168) = ( 0.1458333 0.1458333 0.1458333), wk = 0.0031056 k( 169) = ( 0.1527778 0.1527778 0.1527778), wk = 0.0031056 k( 170) = ( 0.1597222 0.1597222 0.1597222), wk = 0.0031056 k( 171) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0031056 k( 172) = ( 0.1736111 0.1736111 0.1736111), wk = 0.0031056 k( 173) = ( 0.1805556 0.1805556 0.1805556), wk = 0.0031056 k( 174) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0031056 k( 175) = ( 0.1944444 0.1944444 0.1944444), wk = 0.0031056 k( 176) = ( 0.2013889 0.2013889 0.2013889), wk = 0.0031056 k( 177) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0031056 k( 178) = ( 0.2152778 0.2152778 0.2152778), wk = 0.0031056 k( 179) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0031056 k( 180) = ( 0.2291667 0.2291667 0.2291667), wk = 0.0031056 k( 181) = ( 0.2361111 0.2361111 0.2361111), wk = 0.0031056 k( 182) = ( 0.2430556 0.2430556 0.2430556), wk = 0.0031056 k( 183) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031056 k( 184) = ( 0.2569444 0.2569444 0.2569444), wk = 0.0031056 k( 185) = ( 0.2638889 0.2638889 0.2638889), wk = 0.0031056 k( 186) = ( 0.2708333 0.2708333 0.2708333), wk = 0.0031056 k( 187) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0031056 k( 188) = ( 0.2847222 0.2847222 0.2847222), wk = 0.0031056 k( 189) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0031056 k( 190) = ( 0.2986111 0.2986111 0.2986111), wk = 0.0031056 k( 191) = ( 0.3055556 0.3055556 0.3055556), wk = 0.0031056 k( 192) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0031056 k( 193) = ( 0.3194444 0.3194444 0.3194444), wk = 0.0031056 k( 194) = ( 0.3263889 0.3263889 0.3263889), wk = 0.0031056 k( 195) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0031056 k( 196) = ( 0.3402778 0.3402778 0.3402778), wk = 0.0031056 k( 197) = ( 0.3472222 0.3472222 0.3472222), wk = 0.0031056 k( 198) = ( 0.3541667 0.3541667 0.3541667), wk = 0.0031056 k( 199) = ( 0.3611111 0.3611111 0.3611111), wk = 0.0031056 k( 200) = ( 0.3680556 0.3680556 0.3680556), wk = 0.0031056 k( 201) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0031056 k( 202) = ( 0.3819444 0.3819444 0.3819444), wk = 0.0031056 k( 203) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0031056 k( 204) = ( 0.3958333 0.3958333 0.3958333), wk = 0.0031056 k( 205) = ( 0.4027778 0.4027778 0.4027778), wk = 0.0031056 k( 206) = ( 0.4097222 0.4097222 0.4097222), wk = 0.0031056 k( 207) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0031056 k( 208) = ( 0.4236111 0.4236111 0.4236111), wk = 0.0031056 k( 209) = ( 0.4305556 0.4305556 0.4305556), wk = 0.0031056 k( 210) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0031056 k( 211) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0031056 k( 212) = ( 0.4513889 0.4513889 0.4513889), wk = 0.0031056 k( 213) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0031056 k( 214) = ( 0.4652778 0.4652778 0.4652778), wk = 0.0031056 k( 215) = ( 0.4722222 0.4722222 0.4722222), wk = 0.0031056 k( 216) = ( 0.4791667 0.4791667 0.4791667), wk = 0.0031056 k( 217) = ( 0.4861111 0.4861111 0.4861111), wk = 0.0031056 k( 218) = ( 0.4930556 0.4930556 0.4930556), wk = 0.0031056 k( 219) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031056 k( 220) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031056 k( 221) = ( 0.4915254 0.5000000 0.4915254), wk = 0.0031056 k( 222) = ( 0.4830508 0.5000000 0.4830508), wk = 0.0031056 k( 223) = ( 0.4745763 0.5000000 0.4745763), wk = 0.0031056 k( 224) = ( 0.4661017 0.5000000 0.4661017), wk = 0.0031056 k( 225) = ( 0.4576271 0.5000000 0.4576271), wk = 0.0031056 k( 226) = ( 0.4491525 0.5000000 0.4491525), wk = 0.0031056 k( 227) = ( 0.4406780 0.5000000 0.4406780), wk = 0.0031056 k( 228) = ( 0.4322034 0.5000000 0.4322034), wk = 0.0031056 k( 229) = ( 0.4237288 0.5000000 0.4237288), wk = 0.0031056 k( 230) = ( 0.4152542 0.5000000 0.4152542), wk = 0.0031056 k( 231) = ( 0.4067797 0.5000000 0.4067797), wk = 0.0031056 k( 232) = ( 0.3983051 0.5000000 0.3983051), wk = 0.0031056 k( 233) = ( 0.3898305 0.5000000 0.3898305), wk = 0.0031056 k( 234) = ( 0.3813559 0.5000000 0.3813559), wk = 0.0031056 k( 235) = ( 0.3728814 0.5000000 0.3728814), wk = 0.0031056 k( 236) = ( 0.3644068 0.5000000 0.3644068), wk = 0.0031056 k( 237) = ( 0.3559322 0.5000000 0.3559322), wk = 0.0031056 k( 238) = ( 0.3474576 0.5000000 0.3474576), wk = 0.0031056 k( 239) = ( 0.3389831 0.5000000 0.3389831), wk = 0.0031056 k( 240) = ( 0.3305085 0.5000000 0.3305085), wk = 0.0031056 k( 241) = ( 0.3220339 0.5000000 0.3220339), wk = 0.0031056 k( 242) = ( 0.3135593 0.5000000 0.3135593), wk = 0.0031056 k( 243) = ( 0.3050848 0.5000000 0.3050848), wk = 0.0031056 k( 244) = ( 0.2966102 0.5000000 0.2966102), wk = 0.0031056 k( 245) = ( 0.2881356 0.5000000 0.2881356), wk = 0.0031056 k( 246) = ( 0.2796610 0.5000000 0.2796610), wk = 0.0031056 k( 247) = ( 0.2711864 0.5000000 0.2711864), wk = 0.0031056 k( 248) = ( 0.2627119 0.5000000 0.2627119), wk = 0.0031056 k( 249) = ( 0.2542373 0.5000000 0.2542373), wk = 0.0031056 k( 250) = ( 0.2457627 0.5000000 0.2457627), wk = 0.0031056 k( 251) = ( 0.2372881 0.5000000 0.2372881), wk = 0.0031056 k( 252) = ( 0.2288136 0.5000000 0.2288136), wk = 0.0031056 k( 253) = ( 0.2203390 0.5000000 0.2203390), wk = 0.0031056 k( 254) = ( 0.2118644 0.5000000 0.2118644), wk = 0.0031056 k( 255) = ( 0.2033898 0.5000000 0.2033898), wk = 0.0031056 k( 256) = ( 0.1949153 0.5000000 0.1949153), wk = 0.0031056 k( 257) = ( 0.1864407 0.5000000 0.1864407), wk = 0.0031056 k( 258) = ( 0.1779661 0.5000000 0.1779661), wk = 0.0031056 k( 259) = ( 0.1694915 0.5000000 0.1694915), wk = 0.0031056 k( 260) = ( 0.1610169 0.5000000 0.1610169), wk = 0.0031056 k( 261) = ( 0.1525424 0.5000000 0.1525424), wk = 0.0031056 k( 262) = ( 0.1440678 0.5000000 0.1440678), wk = 0.0031056 k( 263) = ( 0.1355932 0.5000000 0.1355932), wk = 0.0031056 k( 264) = ( 0.1271186 0.5000000 0.1271186), wk = 0.0031056 k( 265) = ( 0.1186441 0.5000000 0.1186441), wk = 0.0031056 k( 266) = ( 0.1101695 0.5000000 0.1101695), wk = 0.0031056 k( 267) = ( 0.1016949 0.5000000 0.1016949), wk = 0.0031056 k( 268) = ( 0.0932203 0.5000000 0.0932203), wk = 0.0031056 k( 269) = ( 0.0847458 0.5000000 0.0847458), wk = 0.0031056 k( 270) = ( 0.0762712 0.5000000 0.0762712), wk = 0.0031056 k( 271) = ( 0.0677966 0.5000000 0.0677966), wk = 0.0031056 k( 272) = ( 0.0593220 0.5000000 0.0593220), wk = 0.0031056 k( 273) = ( 0.0508475 0.5000000 0.0508475), wk = 0.0031056 k( 274) = ( 0.0423729 0.5000000 0.0423729), wk = 0.0031056 k( 275) = ( 0.0338983 0.5000000 0.0338983), wk = 0.0031056 k( 276) = ( 0.0254237 0.5000000 0.0254237), wk = 0.0031056 k( 277) = ( 0.0169491 0.5000000 0.0169491), wk = 0.0031056 k( 278) = ( 0.0084746 0.5000000 0.0084746), wk = 0.0031056 k( 279) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031056 k( 280) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031056 k( 281) = ( 0.5000000 0.5000000 0.0119048), wk = 0.0031056 k( 282) = ( 0.5000000 0.5000000 0.0238095), wk = 0.0031056 k( 283) = ( 0.5000000 0.5000000 0.0357143), wk = 0.0031056 k( 284) = ( 0.5000000 0.5000000 0.0476191), wk = 0.0031056 k( 285) = ( 0.5000000 0.5000000 0.0595238), wk = 0.0031056 k( 286) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0031056 k( 287) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0031056 k( 288) = ( 0.5000000 0.5000000 0.0952381), wk = 0.0031056 k( 289) = ( 0.5000000 0.5000000 0.1071429), wk = 0.0031056 k( 290) = ( 0.5000000 0.5000000 0.1190476), wk = 0.0031056 k( 291) = ( 0.5000000 0.5000000 0.1309524), wk = 0.0031056 k( 292) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0031056 k( 293) = ( 0.5000000 0.5000000 0.1547619), wk = 0.0031056 k( 294) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0031056 k( 295) = ( 0.5000000 0.5000000 0.1785714), wk = 0.0031056 k( 296) = ( 0.5000000 0.5000000 0.1904762), wk = 0.0031056 k( 297) = ( 0.5000000 0.5000000 0.2023810), wk = 0.0031056 k( 298) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0031056 k( 299) = ( 0.5000000 0.5000000 0.2261905), wk = 0.0031056 k( 300) = ( 0.5000000 0.5000000 0.2380952), wk = 0.0031056 k( 301) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0031056 k( 302) = ( 0.5000000 0.5000000 0.2619048), wk = 0.0031056 k( 303) = ( 0.5000000 0.5000000 0.2738095), wk = 0.0031056 k( 304) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0031056 k( 305) = ( 0.5000000 0.5000000 0.2976190), wk = 0.0031056 k( 306) = ( 0.5000000 0.5000000 0.3095238), wk = 0.0031056 k( 307) = ( 0.5000000 0.5000000 0.3214286), wk = 0.0031056 k( 308) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0031056 k( 309) = ( 0.5000000 0.5000000 0.3452381), wk = 0.0031056 k( 310) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0031056 k( 311) = ( 0.5000000 0.5000000 0.3690476), wk = 0.0031056 k( 312) = ( 0.5000000 0.5000000 0.3809524), wk = 0.0031056 k( 313) = ( 0.5000000 0.5000000 0.3928571), wk = 0.0031056 k( 314) = ( 0.5000000 0.5000000 0.4047619), wk = 0.0031056 k( 315) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0031056 k( 316) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0031056 k( 317) = ( 0.5000000 0.5000000 0.4404762), wk = 0.0031056 k( 318) = ( 0.5000000 0.5000000 0.4523810), wk = 0.0031056 k( 319) = ( 0.5000000 0.5000000 0.4642857), wk = 0.0031056 k( 320) = ( 0.5000000 0.5000000 0.4761905), wk = 0.0031056 k( 321) = ( 0.5000000 0.5000000 0.4880952), wk = 0.0031056 k( 322) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031056 Dense grid: 47833 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 22887 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 188, 52) NL pseudopotentials 0.19 Mb ( 94, 130) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1331) G-vector shells 0.00 Mb ( 326) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.60 Mb ( 188, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.21 Mb ( 130, 2, 52) Check: negative/imaginary core charge= -0.000006 0.000000 The potential is recalculated from file : ./MgNi3C.save/charge-density.dat Starting wfc are 72 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.1 secs Computing kpt #: 2 total cpu time spent up to now is 2.6 secs Computing kpt #: 3 total cpu time spent up to now is 3.0 secs Computing kpt #: 4 total cpu time spent up to now is 3.3 secs Computing kpt #: 5 total cpu time spent up to now is 3.7 secs Computing kpt #: 6 total cpu time spent up to now is 4.0 secs Computing kpt #: 7 total cpu time spent up to now is 4.3 secs Computing kpt #: 8 total cpu time spent up to now is 4.7 secs Computing kpt #: 9 total cpu time spent up to now is 5.0 secs Computing kpt #: 10 total cpu time spent up to now is 5.3 secs Computing kpt #: 11 total cpu time spent up to now is 5.6 secs Computing kpt #: 12 total cpu time spent up to now is 5.9 secs Computing kpt #: 13 total cpu time spent up to now is 6.3 secs Computing kpt #: 14 total cpu time spent up to now is 6.6 secs Computing kpt #: 15 total cpu time spent up to now is 6.9 secs Computing kpt #: 16 total cpu time spent up to now is 7.2 secs Computing kpt #: 17 total cpu time spent up to now is 7.5 secs Computing kpt #: 18 total cpu time spent up to now is 7.8 secs Computing kpt #: 19 total cpu time spent up to now is 8.2 secs Computing kpt #: 20 total cpu time spent up to now is 8.5 secs Computing kpt #: 21 total cpu time spent up to now is 8.8 secs Computing kpt #: 22 total cpu time spent up to now is 9.1 secs Computing kpt #: 23 total cpu time spent up to now is 9.5 secs Computing kpt #: 24 total cpu time spent up to now is 9.8 secs Computing kpt #: 25 total cpu time spent up to now is 10.1 secs Computing kpt #: 26 total cpu time spent up to now is 10.5 secs Computing kpt #: 27 total cpu time spent up to now is 10.9 secs Computing kpt #: 28 total cpu time spent up to now is 11.3 secs Computing kpt #: 29 total cpu time spent up to now is 11.7 secs Computing kpt #: 30 total cpu time 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kpt #: 46 total cpu time spent up to now is 21.0 secs Computing kpt #: 47 total cpu time spent up to now is 21.4 secs Computing kpt #: 48 total cpu time spent up to now is 21.7 secs Computing kpt #: 49 total cpu time spent up to now is 22.0 secs Computing kpt #: 50 total cpu time spent up to now is 22.3 secs Computing kpt #: 51 total cpu time spent up to now is 22.6 secs Computing kpt #: 52 total cpu time spent up to now is 22.9 secs Computing kpt #: 53 total cpu time spent up to now is 23.2 secs Computing kpt #: 54 total cpu time spent up to now is 23.5 secs Computing kpt #: 55 total cpu time spent up to now is 23.8 secs Computing kpt #: 56 total cpu time spent up to now is 24.1 secs Computing kpt #: 57 total cpu time spent up to now is 24.4 secs Computing kpt #: 58 total cpu time spent up to now is 24.7 secs Computing kpt #: 59 total cpu time spent up to now is 25.0 secs Computing kpt #: 60 total cpu time spent up to now is 25.3 secs Computing kpt #: 61 total cpu time spent up to now is 25.6 secs Computing kpt #: 62 total cpu time spent up to now is 25.9 secs Computing kpt #: 63 total cpu time spent up to now is 26.2 secs Computing kpt #: 64 total cpu time spent up to now is 26.5 secs Computing kpt #: 65 total cpu time spent up to now is 26.8 secs Computing kpt #: 66 total cpu time spent up to now is 27.1 secs Computing kpt #: 67 total cpu time spent up to now is 27.4 secs Computing kpt #: 68 total cpu time spent up to now is 27.7 secs Computing kpt #: 69 total cpu time spent up to now is 28.1 secs Computing kpt #: 70 total cpu time spent up to now is 28.4 secs Computing kpt #: 71 total cpu time spent up to now is 28.7 secs Computing kpt #: 72 total cpu time spent up to now is 29.1 secs Computing kpt #: 73 total cpu time spent up to now is 29.4 secs Computing kpt #: 74 total cpu time spent up to now is 29.7 secs Computing kpt #: 75 total cpu time spent up to now is 30.1 secs Computing kpt #: 76 total cpu time spent up to now is 30.5 secs Computing kpt #: 77 total cpu time spent up to now is 30.8 secs Computing kpt #: 78 total cpu time spent up to now is 31.2 secs Computing kpt #: 79 total cpu time spent up to now is 31.5 secs Computing kpt #: 80 total cpu time spent up to now is 31.9 secs Computing kpt #: 81 total cpu time spent up to now is 32.3 secs Computing kpt #: 82 total cpu time spent up to now is 32.7 secs Computing kpt #: 83 total cpu time spent up to now is 33.1 secs Computing kpt #: 84 total cpu time spent up to now is 33.5 secs Computing kpt #: 85 total cpu time spent up to now is 33.9 secs Computing kpt #: 86 total cpu time spent up to now is 34.3 secs Computing kpt #: 87 total cpu time spent up to now is 34.7 secs Computing kpt #: 88 total cpu time spent up to now is 35.1 secs Computing kpt #: 89 total cpu time spent up to now is 35.5 secs Computing kpt #: 90 total cpu time spent up to now is 36.0 secs Computing kpt #: 91 total cpu time spent up to now is 36.4 secs Computing kpt #: 92 total cpu time spent up to now is 36.7 secs Computing kpt #: 93 total cpu time spent up to now is 37.1 secs Computing kpt #: 94 total cpu time spent up to now is 37.5 secs Computing kpt #: 95 total cpu time spent up to now is 37.9 secs Computing kpt #: 96 total cpu time spent up to now is 38.2 secs Computing kpt #: 97 total cpu time spent up to now is 38.6 secs Computing kpt #: 98 total cpu time spent up to now is 39.0 secs Computing kpt #: 99 total cpu time spent up to now is 39.3 secs Computing kpt #: 100 total cpu time spent up to now is 39.7 secs Computing kpt #: 101 total cpu time spent up to now is 40.0 secs Computing kpt #: 102 total cpu time spent up to now is 40.4 secs Computing kpt #: 103 total cpu time spent up to now is 40.8 secs Computing kpt #: 104 total cpu time spent up to now is 41.2 secs Computing kpt #: 105 total cpu time spent up to now is 41.5 secs Computing kpt #: 106 total cpu time spent up to now is 41.8 secs Computing kpt #: 107 total cpu time spent up to now is 42.2 secs Computing kpt #: 108 total cpu 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47.5 secs Computing kpt #: 124 total cpu time spent up to now is 47.8 secs Computing kpt #: 125 total cpu time spent up to now is 48.1 secs Computing kpt #: 126 total cpu time spent up to now is 48.4 secs Computing kpt #: 127 total cpu time spent up to now is 48.7 secs Computing kpt #: 128 total cpu time spent up to now is 49.0 secs Computing kpt #: 129 total cpu time spent up to now is 49.3 secs Computing kpt #: 130 total cpu time spent up to now is 49.6 secs Computing kpt #: 131 total cpu time spent up to now is 49.9 secs Computing kpt #: 132 total cpu time spent up to now is 50.2 secs Computing kpt #: 133 total cpu time spent up to now is 50.5 secs Computing kpt #: 134 total cpu time spent up to now is 50.9 secs Computing kpt #: 135 total cpu time spent up to now is 51.2 secs Computing kpt #: 136 total cpu time spent up to now is 51.5 secs Computing kpt #: 137 total cpu time spent up to now is 51.9 secs Computing kpt #: 138 total cpu time spent up to now is 52.2 secs Computing kpt 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secs Computing kpt #: 170 total cpu time spent up to now is 62.5 secs Computing kpt #: 171 total cpu time spent up to now is 62.8 secs Computing kpt #: 172 total cpu time spent up to now is 63.1 secs Computing kpt #: 173 total cpu time spent up to now is 63.4 secs Computing kpt #: 174 total cpu time spent up to now is 63.8 secs Computing kpt #: 175 total cpu time spent up to now is 64.1 secs Computing kpt #: 176 total cpu time spent up to now is 64.4 secs Computing kpt #: 177 total cpu time spent up to now is 64.7 secs Computing kpt #: 178 total cpu time spent up to now is 65.0 secs Computing kpt #: 179 total cpu time spent up to now is 65.3 secs Computing kpt #: 180 total cpu time spent up to now is 65.6 secs Computing kpt #: 181 total cpu time spent up to now is 65.9 secs Computing kpt #: 182 total cpu time spent up to now is 66.2 secs Computing kpt #: 183 total cpu time spent up to now is 66.5 secs Computing kpt #: 184 total cpu time spent up to now is 66.8 secs Computing kpt #: 185 total cpu time spent up to now is 67.1 secs Computing kpt #: 186 total cpu time spent up to now is 67.4 secs Computing kpt #: 187 total cpu time spent up to now is 67.7 secs Computing kpt #: 188 total cpu time spent up to now is 68.0 secs Computing kpt #: 189 total cpu time spent up to now is 68.3 secs Computing kpt #: 190 total cpu time spent up to now is 68.6 secs Computing kpt #: 191 total cpu time spent up to now is 68.8 secs Computing kpt #: 192 total cpu time spent up to now is 69.1 secs Computing kpt #: 193 total cpu time spent up to now is 69.4 secs Computing kpt #: 194 total cpu time spent up to now is 69.7 secs Computing kpt #: 195 total cpu time spent up to now is 70.0 secs Computing kpt #: 196 total cpu time spent up to now is 70.3 secs Computing kpt #: 197 total cpu time spent up to now is 70.6 secs Computing kpt #: 198 total cpu time spent up to now is 70.9 secs Computing kpt #: 199 total cpu time spent up to now is 71.2 secs Computing kpt #: 200 total cpu time spent up 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Computing kpt #: 216 total cpu time spent up to now is 76.0 secs Computing kpt #: 217 total cpu time spent up to now is 76.2 secs Computing kpt #: 218 total cpu time spent up to now is 76.5 secs Computing kpt #: 219 total cpu time spent up to now is 76.7 secs Computing kpt #: 220 total cpu time spent up to now is 77.0 secs Computing kpt #: 221 total cpu time spent up to now is 77.2 secs Computing kpt #: 222 total cpu time spent up to now is 77.5 secs Computing kpt #: 223 total cpu time spent up to now is 77.7 secs Computing kpt #: 224 total cpu time spent up to now is 78.0 secs Computing kpt #: 225 total cpu time spent up to now is 78.2 secs Computing kpt #: 226 total cpu time spent up to now is 78.5 secs Computing kpt #: 227 total cpu time spent up to now is 78.7 secs Computing kpt #: 228 total cpu time spent up to now is 79.0 secs Computing kpt #: 229 total cpu time spent up to now is 79.3 secs Computing kpt #: 230 total cpu time spent up to now is 79.5 secs Computing kpt #: 231 total cpu time spent up to now is 79.8 secs Computing kpt #: 232 total cpu time spent up to now is 80.1 secs Computing kpt #: 233 total cpu time spent up to now is 80.4 secs Computing kpt #: 234 total cpu time spent up to now is 80.7 secs Computing kpt #: 235 total cpu time spent up to now is 81.0 secs Computing kpt #: 236 total cpu time spent up to now is 81.2 secs Computing kpt #: 237 total cpu time spent up to now is 81.5 secs Computing kpt #: 238 total cpu time spent up to now is 81.8 secs Computing kpt #: 239 total cpu time spent up to now is 82.1 secs Computing kpt #: 240 total cpu time spent up to now is 82.4 secs Computing kpt #: 241 total cpu time spent up to now is 82.7 secs Computing kpt #: 242 total cpu time spent up to now is 83.0 secs Computing kpt #: 243 total cpu time spent up to now is 83.2 secs Computing kpt #: 244 total cpu time spent up to now is 83.5 secs Computing kpt #: 245 total cpu time spent up to now is 83.8 secs Computing kpt #: 246 total cpu time spent up to now is 84.1 secs Computing kpt #: 247 total cpu time spent up to now is 84.4 secs Computing kpt #: 248 total cpu time spent up to now is 84.7 secs Computing kpt #: 249 total cpu time spent up to now is 85.0 secs Computing kpt #: 250 total cpu time spent up to now is 85.2 secs Computing kpt #: 251 total cpu time spent up to now is 85.5 secs Computing kpt #: 252 total cpu time spent up to now is 85.8 secs Computing kpt #: 253 total cpu time spent up to now is 86.1 secs Computing kpt #: 254 total cpu time spent up to now is 86.4 secs Computing kpt #: 255 total cpu time spent up to now is 86.7 secs Computing kpt #: 256 total cpu time spent up to now is 86.9 secs Computing kpt #: 257 total cpu time spent up to now is 87.2 secs Computing kpt #: 258 total cpu time spent up to now is 87.5 secs Computing kpt #: 259 total cpu time spent up to now is 87.8 secs Computing kpt #: 260 total cpu time spent up to now is 88.1 secs Computing kpt #: 261 total cpu time spent up to now is 88.3 secs Computing kpt #: 262 total cpu time spent up to now is 88.6 secs Computing kpt #: 263 total cpu time spent up to now is 88.9 secs Computing kpt #: 264 total cpu time spent up to now is 89.2 secs Computing kpt #: 265 total cpu time spent up to now is 89.5 secs Computing kpt #: 266 total cpu time spent up to now is 89.8 secs Computing kpt #: 267 total cpu time spent up to now is 90.0 secs Computing kpt #: 268 total cpu time spent up to now is 90.3 secs Computing kpt #: 269 total cpu time spent up to now is 90.6 secs Computing kpt #: 270 total cpu time spent up to now is 90.9 secs Computing kpt #: 271 total cpu time spent up to now is 91.2 secs Computing kpt #: 272 total cpu time spent up to now is 91.5 secs Computing kpt #: 273 total cpu time spent up to now is 91.8 secs Computing kpt #: 274 total cpu time spent up to now is 92.1 secs Computing kpt #: 275 total cpu time spent up to now is 92.4 secs Computing kpt #: 276 total cpu time spent up to now is 92.8 secs Computing kpt #: 277 total cpu time spent up to now is 93.1 secs Computing kpt #: 278 total cpu time spent up to now is 93.5 secs Computing kpt #: 279 total cpu time spent up to now is 94.1 secs Computing kpt #: 280 total cpu time spent up to now is 94.5 secs Computing kpt #: 281 total cpu time spent up to now is 94.9 secs Computing kpt #: 282 total cpu time spent up to now is 95.3 secs Computing kpt #: 283 total cpu time spent up to now is 95.7 secs Computing kpt #: 284 total cpu time spent up to now is 96.1 secs Computing kpt #: 285 total cpu time spent up to now is 96.5 secs Computing kpt #: 286 total cpu time spent up to now is 96.9 secs Computing kpt #: 287 total cpu time spent up to now is 97.3 secs Computing kpt #: 288 total cpu time spent up to now is 97.6 secs Computing kpt #: 289 total cpu time spent up to now is 98.0 secs Computing kpt #: 290 total cpu time spent up to now is 98.3 secs Computing kpt #: 291 total cpu time spent up to now is 98.6 secs Computing kpt #: 292 total cpu time spent up to now is 98.9 secs Computing kpt #: 293 total cpu time spent up to now is 99.2 secs Computing kpt #: 294 total cpu time spent up to now is 99.5 secs Computing kpt #: 295 total cpu time spent up to now is 99.8 secs Computing kpt #: 296 total cpu time spent up to now is 100.0 secs Computing kpt #: 297 total cpu time spent up to now is 100.3 secs Computing kpt #: 298 total cpu time spent up to now is 100.6 secs Computing kpt #: 299 total cpu time spent up to now is 100.9 secs Computing kpt #: 300 total cpu time spent up to now is 101.2 secs Computing kpt #: 301 total cpu time spent up to now is 101.4 secs Computing kpt #: 302 total cpu time spent up to now is 101.7 secs Computing kpt #: 303 total cpu time spent up to now is 102.0 secs Computing kpt #: 304 total cpu time spent up to now is 102.2 secs Computing kpt #: 305 total cpu time spent up to now is 102.5 secs Computing kpt #: 306 total cpu time spent up to now is 102.8 secs Computing kpt #: 307 total cpu time spent up to now is 103.0 secs Computing kpt #: 308 total cpu time spent up to now is 103.3 secs Computing kpt #: 309 total cpu time spent up to now is 103.5 secs Computing kpt #: 310 total cpu time spent up to now is 103.8 secs Computing kpt #: 311 total cpu time spent up to now is 104.1 secs Computing kpt #: 312 total cpu time spent up to now is 104.3 secs Computing kpt #: 313 total cpu time spent up to now is 104.6 secs Computing kpt #: 314 total cpu time spent up to now is 104.8 secs Computing kpt #: 315 total cpu time spent up to now is 105.1 secs Computing kpt #: 316 total cpu time spent up to now is 105.4 secs Computing kpt #: 317 total cpu time spent up to now is 105.6 secs Computing kpt #: 318 total cpu time spent up to now is 105.9 secs Computing kpt #: 319 total cpu time spent up to now is 106.1 secs Computing kpt #: 320 total cpu time spent up to now is 106.3 secs Computing kpt #: 321 total cpu time spent up to now is 106.6 secs Computing kpt #: 322 total cpu time spent up to now is 106.8 secs ethr = 2.27E-08, avg # of iterations = 16.2 total cpu time spent up to now is 106.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -63.2787 -63.2787 -30.2213 -30.2213 -29.9339 -29.9339 -29.9339 -29.9339 -1.8319 -1.8319 5.4882 5.4882 8.2641 8.2641 8.2641 8.2641 8.3187 8.3187 8.4154 8.4154 8.4154 8.4154 8.4225 8.4225 8.7031 8.7031 8.7031 8.7031 10.1242 10.1242 10.1242 10.1242 10.3610 10.3610 10.3610 10.3610 10.4121 10.4121 10.9898 10.9898 11.0758 11.0758 11.0758 11.0758 11.2791 11.2791 15.0070 15.0070 16.7448 16.7448 16.7448 16.7448 k = 0.0000 0.0119-0.0000 ( 2897 PWs) bands (ev): -63.2787 -63.2787 -30.2213 -30.2213 -29.9339 -29.9339 -29.9339 -29.9339 -1.8310 -1.8310 5.4887 5.4887 8.2549 8.2549 8.2565 8.2565 8.3081 8.3081 8.4169 8.4169 8.4256 8.4256 8.4283 8.4283 8.7040 8.7040 8.7053 8.7053 10.1242 10.1242 10.1268 10.1268 10.3609 10.3609 10.3613 10.3613 10.4122 10.4122 10.9905 10.9905 11.0761 11.0761 11.0766 11.0766 11.2786 11.2786 15.0082 15.0082 16.7167 16.7167 16.7453 16.7453 k = 0.0000 0.0238-0.0000 ( 2897 PWs) bands (ev): -63.2787 -63.2787 -30.2213 -30.2213 -29.9339 -29.9339 -29.9339 -29.9339 -1.8284 -1.8284 5.4903 5.4903 8.2295 8.2295 8.2367 8.2367 8.2824 8.2824 8.4183 8.4183 8.4457 8.4457 8.4490 8.4490 8.7067 8.7067 8.7113 8.7113 10.1242 10.1242 10.1343 10.1343 10.3607 10.3607 10.3622 10.3622 10.4122 10.4122 10.9923 10.9923 11.0770 11.0770 11.0792 11.0792 11.2772 11.2772 15.0117 15.0117 16.6541 16.6541 16.7469 16.7469 k = 0.0000 0.0357-0.0000 ( 2881 PWs) bands (ev): -63.2787 -63.2787 -30.2212 -30.2212 -29.9339 -29.9339 -29.9339 -29.9339 -1.8239 -1.8239 5.4929 5.4929 8.1911 8.1911 8.2100 8.2100 8.2486 8.2486 8.4197 8.4197 8.4695 8.4695 8.4774 8.4774 8.7111 8.7111 8.7196 8.7196 10.1242 10.1242 10.1462 10.1462 10.3602 10.3602 10.3637 10.3637 10.4123 10.4123 10.9953 10.9953 11.0786 11.0786 11.0835 11.0835 11.2748 11.2748 15.0175 15.0175 16.5803 16.5803 16.7496 16.7496 k = 0.0000 0.0476-0.0000 ( 2881 PWs) bands (ev): -63.2787 -63.2787 -30.2212 -30.2212 -29.9339 -29.9339 -29.9339 -29.9339 -1.8177 -1.8177 5.4964 5.4964 8.1409 8.1409 8.1796 8.1796 8.2114 8.2114 8.4215 8.4215 8.4961 8.4961 8.5075 8.5075 8.7174 8.7174 8.7284 8.7284 10.1242 10.1242 10.1616 10.1616 10.3595 10.3595 10.3660 10.3660 10.4125 10.4125 10.9993 10.9993 11.0810 11.0810 11.0896 11.0896 11.2714 11.2714 15.0255 15.0255 16.5042 16.5042 16.7534 16.7534 k = 0.0000 0.0595-0.0000 ( 2881 PWs) bands (ev): -63.2787 -63.2787 -30.2213 -30.2213 -29.9339 -29.9339 -29.9339 -29.9339 -1.8098 -1.8098 5.5007 5.5007 8.0799 8.0799 8.1471 8.1471 8.1737 8.1737 8.4238 8.4238 8.5236 8.5236 8.5380 8.5380 8.7253 8.7253 8.7367 8.7367 10.1243 10.1243 10.1791 10.1791 10.3585 10.3585 10.3691 10.3691 10.4128 10.4128 11.0041 11.0041 11.0846 11.0846 11.0975 11.0975 11.2671 11.2671 15.0357 15.0357 16.4289 16.4289 16.7583 16.7583 k = 0.0000 0.0714-0.0000 ( 2873 PWs) bands (ev): -63.2787 -63.2787 -30.2212 -30.2212 -29.9339 -29.9339 -29.9339 -29.9339 -1.8001 -1.8001 5.5058 5.5058 8.0100 8.0100 8.1135 8.1135 8.1362 8.1362 8.4265 8.4265 8.5513 8.5513 8.5681 8.5681 8.7351 8.7351 8.7438 8.7438 10.1243 10.1243 10.1977 10.1977 10.3570 10.3570 10.3732 10.3732 10.4133 10.4133 11.0094 11.0094 11.0894 11.0894 11.1071 11.1071 11.2619 11.2619 15.0478 15.0478 16.3556 16.3556 16.7642 16.7642 k = 0.0000 0.0833-0.0000 ( 2873 PWs) bands (ev): -63.2787 -63.2787 -30.2213 -30.2213 -29.9340 -29.9340 -29.9339 -29.9339 -1.7888 -1.7888 5.5114 5.5114 7.9331 7.9331 8.0792 8.0792 8.0991 8.0991 8.4297 8.4297 8.5785 8.5785 8.5975 8.5975 8.7465 8.7465 8.7494 8.7494 10.1243 10.1243 10.2159 10.2159 10.3551 10.3551 10.3784 10.3784 10.4140 10.4140 11.0149 11.0149 11.0960 11.0960 11.1185 11.1185 11.2557 11.2557 15.0616 15.0616 16.2851 16.2851 16.7713 16.7713 k = 0.0000 0.0952-0.0000 ( 2873 PWs) bands (ev): -63.2787 -63.2787 -30.2213 -30.2213 -29.9340 -29.9340 -29.9339 -29.9339 -1.7758 -1.7758 5.5174 5.5174 7.8512 7.8512 8.0446 8.0446 8.0622 8.0622 8.4333 8.4333 8.6051 8.6051 8.6258 8.6258 8.7534 8.7534 8.7597 8.7597 10.1244 10.1244 10.2327 10.2327 10.3527 10.3527 10.3847 10.3847 10.4149 10.4149 11.0201 11.0201 11.1047 11.1047 11.1317 11.1317 11.2485 11.2485 15.0770 15.0770 16.2176 16.2176 16.7795 16.7795 k = 0.0000 0.1071-0.0000 ( 2865 PWs) bands (ev): -63.2787 -63.2787 -30.2213 -30.2213 -29.9340 -29.9340 -29.9338 -29.9338 -1.7612 -1.7612 5.5234 5.5234 7.7657 7.7657 8.0098 8.0098 8.0258 8.0258 8.4373 8.4373 8.6308 8.6308 8.6528 8.6528 8.7559 8.7559 8.7745 8.7745 10.1244 10.1244 10.2472 10.2472 10.3497 10.3497 10.3923 10.3923 10.4160 10.4160 11.0248 11.0248 11.1157 11.1157 11.1467 11.1467 11.2404 11.2404 15.0937 15.0937 16.1536 16.1536 16.7889 16.7889 k = 0.0000 0.1190-0.0000 ( 2857 PWs) bands (ev): -63.2786 -63.2786 -30.2213 -30.2213 -29.9341 -29.9341 -29.9338 -29.9338 -1.7450 -1.7450 5.5292 5.5292 7.6781 7.6781 7.9752 7.9752 7.9897 7.9897 8.4418 8.4418 8.6555 8.6555 8.6779 8.6779 8.7575 8.7575 8.7910 8.7910 10.1244 10.1244 10.2589 10.2589 10.3462 10.3462 10.4006 10.4006 10.4172 10.4172 11.0288 11.0288 11.1292 11.1292 11.1635 11.1635 11.2314 11.2314 15.1114 15.1114 16.0932 16.0932 16.7994 16.7994 k = 0.0000 0.1310-0.0000 ( 2857 PWs) bands (ev): -63.2786 -63.2786 -30.2213 -30.2213 -29.9341 -29.9341 -29.9338 -29.9338 -1.7273 -1.7273 5.5344 5.5344 7.5896 7.5896 7.9407 7.9407 7.9540 7.9540 8.4467 8.4467 8.6792 8.6792 8.7000 8.7000 8.7592 8.7592 8.8090 8.8090 10.1244 10.1244 10.2678 10.2678 10.3421 10.3421 10.4093 10.4093 10.4186 10.4186 11.0321 11.0321 11.1452 11.1452 11.1821 11.1821 11.2215 11.2215 15.1298 15.1298 16.0364 16.0364 16.8111 16.8111 k = 0.0000 0.1429-0.0000 ( 2857 PWs) bands (ev): -63.2786 -63.2786 -30.2213 -30.2213 -29.9342 -29.9342 -29.9338 -29.9338 -1.7081 -1.7081 5.5384 5.5384 7.5015 7.5015 7.9065 7.9065 7.9188 7.9188 8.4519 8.4519 8.7017 8.7017 8.7162 8.7162 8.7638 8.7638 8.8286 8.8286 10.1244 10.1244 10.2740 10.2740 10.3376 10.3376 10.4176 10.4176 10.4201 10.4201 11.0347 11.0347 11.1635 11.1635 11.2025 11.2025 11.2106 11.2106 15.1484 15.1484 15.9837 15.9837 16.8240 16.8240 k = 0.0000 0.1548-0.0000 ( 2865 PWs) bands (ev): -63.2786 -63.2786 -30.2214 -30.2214 -29.9342 -29.9342 -29.9338 -29.9338 -1.6876 -1.6876 5.5408 5.5408 7.4150 7.4150 7.8727 7.8727 7.8841 7.8841 8.4575 8.4575 8.7230 8.7230 8.7231 8.7231 8.7750 8.7750 8.8495 8.8495 10.1243 10.1243 10.2778 10.2778 10.3325 10.3325 10.4216 10.4216 10.4250 10.4250 11.0368 11.0368 11.1841 11.1841 11.1989 11.1989 11.2245 11.2245 15.1669 15.1669 15.9350 15.9350 16.8382 16.8382 k = 0.0000 0.1667-0.0000 ( 2869 PWs) bands (ev): -63.2786 -63.2786 -30.2214 -30.2214 -29.9343 -29.9343 -29.9338 -29.9338 -1.6657 -1.6657 5.5410 5.5410 7.3314 7.3314 7.8395 7.8395 7.8500 7.8500 8.4635 8.4635 8.7214 8.7214 8.7434 8.7434 8.7915 8.7915 8.8718 8.8718 10.1242 10.1242 10.2795 10.2795 10.3271 10.3271 10.4231 10.4231 10.4310 10.4310 11.0385 11.0385 11.1862 11.1862 11.2066 11.2066 11.2482 11.2482 15.1848 15.1848 15.8907 15.8907 16.8535 16.8535 k = 0.0000 0.1786-0.0000 ( 2861 PWs) bands (ev): -63.2786 -63.2786 -30.2214 -30.2214 -29.9343 -29.9343 -29.9338 -29.9338 -1.6425 -1.6425 5.5382 5.5382 7.2519 7.2519 7.8068 7.8068 7.8167 7.8167 8.4697 8.4697 8.7151 8.7151 8.7626 8.7626 8.8098 8.8098 8.8953 8.8953 10.1240 10.1240 10.2794 10.2794 10.3212 10.3212 10.4245 10.4245 10.4352 10.4352 11.0398 11.0398 11.1727 11.1727 11.2310 11.2310 11.2734 11.2734 15.2015 15.2015 15.8510 15.8510 16.8702 16.8702 k = 0.0000 0.1905-0.0000 ( 2861 PWs) bands (ev): -63.2786 -63.2786 -30.2214 -30.2214 -29.9344 -29.9344 -29.9338 -29.9338 -1.6183 -1.6183 5.5316 5.5316 7.1778 7.1778 7.7748 7.7748 7.7841 7.7841 8.4762 8.4762 8.7057 8.7057 8.7806 8.7806 8.8281 8.8281 8.9200 8.9200 10.1238 10.1238 10.2776 10.2776 10.3150 10.3150 10.4258 10.4258 10.4375 10.4375 11.0408 11.0408 11.1584 11.1584 11.2570 11.2570 11.3000 11.3000 15.2166 15.2166 15.8162 15.8162 16.8881 16.8881 k = 0.0000 0.2024-0.0000 ( 2862 PWs) bands (ev): -63.2786 -63.2786 -30.2215 -30.2215 -29.9345 -29.9345 -29.9338 -29.9338 -1.5929 -1.5929 5.5206 5.5206 7.1102 7.1102 7.7436 7.7436 7.7522 7.7522 8.4830 8.4830 8.6938 8.6938 8.7976 8.7976 8.8457 8.8457 8.9459 8.9459 10.1235 10.1235 10.2743 10.2743 10.3084 10.3084 10.4269 10.4269 10.4380 10.4380 11.0416 11.0416 11.1432 11.1432 11.2844 11.2844 11.3280 11.3280 15.2295 15.2295 15.7865 15.7865 16.9074 16.9074 k = 0.0000 0.2143-0.0000 ( 2854 PWs) bands (ev): -63.2786 -63.2786 -30.2215 -30.2215 -29.9345 -29.9345 -29.9338 -29.9338 -1.5666 -1.5666 5.5042 5.5042 7.0504 7.0504 7.7131 7.7131 7.7213 7.7213 8.4900 8.4900 8.6797 8.6797 8.8134 8.8134 8.8624 8.8624 8.9729 8.9729 10.1232 10.1232 10.2694 10.2694 10.3016 10.3016 10.4279 10.4279 10.4368 10.4368 11.0423 11.0423 11.1273 11.1273 11.3132 11.3132 11.3572 11.3572 15.2396 15.2397 15.7622 15.7622 16.9280 16.9280 k = 0.0000 0.2262-0.0000 ( 2854 PWs) bands (ev): -63.2786 -63.2786 -30.2215 -30.2215 -29.9346 -29.9346 -29.9338 -29.9338 -1.5394 -1.5394 5.4820 5.4820 6.9994 6.9994 7.6834 7.6834 7.6912 7.6912 8.4971 8.4971 8.6635 8.6635 8.8282 8.8282 8.8781 8.8781 9.0008 9.0008 10.1228 10.1228 10.2629 10.2629 10.2946 10.2946 10.4288 10.4288 10.4341 10.4341 11.0429 11.0429 11.1106 11.1106 11.3431 11.3431 11.3875 11.3875 15.2467 15.2467 15.7433 15.7433 16.9500 16.9500 k = 0.0000 0.2381-0.0000 ( 2850 PWs) bands (ev): -63.2786 -63.2786 -30.2215 -30.2215 -29.9346 -29.9346 -29.9338 -29.9338 -1.5115 -1.5115 5.4536 5.4536 6.9579 6.9579 7.6547 7.6547 7.6621 7.6621 8.5044 8.5044 8.6450 8.6450 8.8419 8.8419 8.8928 8.8928 9.0297 9.0297 10.1223 10.1223 10.2549 10.2549 10.2874 10.2874 10.4294 10.4294 10.4304 10.4304 11.0433 11.0433 11.0931 11.0931 11.3738 11.3738 11.4186 11.4186 15.2505 15.2505 15.7298 15.7298 16.9734 16.9734 k = 0.0000 0.2500-0.0000 ( 2838 PWs) bands (ev): -63.2786 -63.2786 -30.2215 -30.2215 -29.9347 -29.9347 -29.9338 -29.9338 -1.4830 -1.4830 5.4187 5.4187 6.9263 6.9263 7.6270 7.6270 7.6340 7.6340 8.5118 8.5118 8.6243 8.6243 8.8546 8.8546 8.9064 8.9064 9.0594 9.0594 10.1216 10.1216 10.2454 10.2454 10.2801 10.2801 10.4258 10.4258 10.4298 10.4298 11.0437 11.0437 11.0751 11.0751 11.4053 11.4053 11.4505 11.4505 15.2509 15.2509 15.7215 15.7215 16.9982 16.9982 k = 0.0000 0.2619-0.0000 ( 2846 PWs) bands (ev): -63.2786 -63.2786 -30.2216 -30.2216 -29.9347 -29.9347 -29.9338 -29.9338 -1.4541 -1.4541 5.3777 5.3777 6.9047 6.9047 7.6002 7.6002 7.6069 7.6069 8.5193 8.5193 8.6012 8.6012 8.8662 8.8662 8.9189 8.9189 9.0898 9.0898 10.1209 10.1209 10.2344 10.2344 10.2727 10.2727 10.4208 10.4208 10.4301 10.4301 11.0440 11.0440 11.0564 11.0564 11.4373 11.4373 11.4829 11.4829 15.2483 15.2483 15.7178 15.7178 17.0243 17.0243 k = 0.0000 0.2738-0.0000 ( 2842 PWs) bands (ev): -63.2786 -63.2786 -30.2216 -30.2216 -29.9348 -29.9348 -29.9338 -29.9338 -1.4248 -1.4248 5.3312 5.3312 6.8929 6.8929 7.5745 7.5745 7.5809 7.5809 8.5268 8.5268 8.5757 8.5757 8.8770 8.8770 8.9305 8.9305 9.1209 9.1209 10.1201 10.1201 10.2220 10.2220 10.2652 10.2652 10.4156 10.4156 10.4302 10.4302 11.0372 11.0372 11.0442 11.0442 11.4696 11.4696 11.5155 11.5155 15.2431 15.2431 15.7182 15.7182 17.0520 17.0520 k = 0.0000 0.2857-0.0000 ( 2842 PWs) bands (ev): -63.2786 -63.2786 -30.2216 -30.2216 -29.9349 -29.9349 -29.9338 -29.9338 -1.3954 -1.3954 5.2799 5.2799 6.8902 6.8902 7.5499 7.5499 7.5561 7.5561 8.5343 8.5343 8.5478 8.5478 8.8867 8.8867 8.9411 8.9411 9.1525 9.1525 10.1191 10.1191 10.2085 10.2085 10.2577 10.2577 10.4104 10.4104 10.4301 10.4301 11.0175 11.0175 11.0445 11.0445 11.5021 11.5021 11.5484 11.5484 15.2359 15.2359 15.7218 15.7218 17.0810 17.0810 k = 0.0000 0.2976-0.0000 ( 2846 PWs) bands (ev): -63.2786 -63.2786 -30.2217 -30.2217 -29.9349 -29.9349 -29.9338 -29.9338 -1.3659 -1.3659 5.2248 5.2248 6.8960 6.8960 7.5264 7.5264 7.5324 7.5324 8.5174 8.5174 8.5417 8.5417 8.8957 8.8957 8.9507 8.9507 9.1845 9.1845 10.1180 10.1180 10.1939 10.1939 10.2503 10.2503 10.4054 10.4054 10.4299 10.4299 10.9975 10.9975 11.0446 11.0446 11.5344 11.5344 11.5811 11.5811 15.2271 15.2271 15.7279 15.7279 17.1115 17.1115 k = 0.0000 0.3095-0.0000 ( 2854 PWs) bands (ev): -63.2786 -63.2786 -30.2217 -30.2217 -29.9350 -29.9350 -29.9338 -29.9338 -1.3366 -1.3366 5.1670 5.1670 6.9095 6.9095 7.5041 7.5041 7.5099 7.5099 8.4844 8.4844 8.5490 8.5490 8.9037 8.9037 8.9595 8.9595 9.2167 9.2167 10.1167 10.1167 10.1786 10.1786 10.2429 10.2429 10.4006 10.4006 10.4295 10.4295 10.9772 10.9772 11.0448 11.0448 11.5664 11.5664 11.6135 11.6135 15.2174 15.2174 15.7358 15.7358 17.1433 17.1433 k = 0.0000 0.3214-0.0000 ( 2858 PWs) bands (ev): -63.2786 -63.2786 -30.2218 -30.2218 -29.9351 -29.9351 -29.9338 -29.9338 -1.3077 -1.3077 5.1076 5.1076 6.9298 6.9298 7.4830 7.4830 7.4887 7.4887 8.4489 8.4489 8.5562 8.5562 8.9111 8.9111 8.9675 8.9675 9.2490 9.2490 10.1154 10.1154 10.1629 10.1629 10.2357 10.2357 10.3963 10.3963 10.4290 10.4290 10.9567 10.9567 11.0449 11.0449 11.5979 11.5979 11.6453 11.6453 15.2072 15.2072 15.7450 15.7450 17.1765 17.1765 k = 0.0000 0.3333-0.0000 ( 2846 PWs) bands (ev): -63.2786 -63.2786 -30.2218 -30.2218 -29.9351 -29.9351 -29.9338 -29.9338 -1.2794 -1.2794 5.0477 5.0477 6.9561 6.9561 7.4631 7.4631 7.4687 7.4687 8.4108 8.4108 8.5632 8.5632 8.9177 8.9177 8.9747 8.9747 9.2813 9.2813 10.1139 10.1139 10.1471 10.1471 10.2285 10.2285 10.3922 10.3922 10.4284 10.4284 10.9362 10.9362 11.0450 11.0450 11.6286 11.6286 11.6765 11.6765 15.1969 15.1969 15.7549 15.7549 17.2109 17.2109 k = 0.0000 0.3452-0.0000 ( 2850 PWs) bands (ev): -63.2786 -63.2786 -30.2218 -30.2218 -29.9352 -29.9352 -29.9338 -29.9338 -1.2518 -1.2518 4.9881 4.9881 6.9876 6.9876 7.4444 7.4444 7.4500 7.4500 8.3703 8.3703 8.5699 8.5699 8.9236 8.9236 8.9812 8.9812 9.3132 9.3132 10.1122 10.1122 10.1314 10.1314 10.2216 10.2216 10.3885 10.3885 10.4276 10.4276 10.9159 10.9159 11.0451 11.0451 11.6584 11.6584 11.7066 11.7066 15.1867 15.1867 15.7650 15.7650 17.2465 17.2465 k = 0.0000 0.3571-0.0000 ( 2850 PWs) bands (ev): -63.2786 -63.2786 -30.2218 -30.2218 -29.9352 -29.9352 -29.9338 -29.9338 -1.2251 -1.2251 4.9297 4.9297 7.0237 7.0237 7.4271 7.4271 7.4327 7.4327 8.3273 8.3273 8.5764 8.5764 8.9288 8.9288 8.9869 8.9869 9.3447 9.3447 10.1105 10.1105 10.1161 10.1161 10.2148 10.2148 10.3852 10.3852 10.4268 10.4268 10.8958 10.8958 11.0452 11.0452 11.6870 11.6870 11.7356 11.7356 15.1769 15.1769 15.7752 15.7752 17.2832 17.2832 k = 0.0000 0.3690-0.0000 ( 2842 PWs) bands (ev): -63.2786 -63.2786 -30.2218 -30.2218 -29.9353 -29.9353 -29.9338 -29.9338 -1.1996 -1.1996 4.8733 4.8733 7.0637 7.0637 7.4110 7.4110 7.4167 7.4167 8.2820 8.2820 8.5825 8.5825 8.9335 8.9335 8.9921 8.9921 9.3754 9.3754 10.1014 10.1014 10.1087 10.1087 10.2082 10.2082 10.3822 10.3822 10.4259 10.4259 10.8762 10.8762 11.0453 11.0453 11.7142 11.7142 11.7632 11.7632 15.1676 15.1676 15.7851 15.7851 17.3206 17.3206 k = 0.0000 0.3810-0.0000 ( 2842 PWs) bands (ev): -63.2786 -63.2786 -30.2219 -30.2219 -29.9353 -29.9353 -29.9338 -29.9338 -1.1754 -1.1754 4.8197 4.8197 7.1071 7.1071 7.3963 7.3963 7.4022 7.4022 8.2345 8.2345 8.5883 8.5883 8.9377 8.9377 8.9966 8.9966 9.4052 9.4052 10.0876 10.0876 10.1068 10.1068 10.2019 10.2019 10.3795 10.3795 10.4249 10.4249 10.8572 10.8572 11.0454 11.0454 11.7398 11.7398 11.7892 11.7892 15.1589 15.1589 15.7946 15.7946 17.3586 17.3586 k = 0.0000 0.3929-0.0000 ( 2842 PWs) bands (ev): -63.2786 -63.2786 -30.2219 -30.2219 -29.9353 -29.9353 -29.9338 -29.9338 -1.1528 -1.1528 4.7694 4.7694 7.1533 7.1533 7.3829 7.3829 7.3892 7.3892 8.1851 8.1851 8.5937 8.5937 8.9413 8.9413 9.0006 9.0006 9.4337 9.4337 10.0747 10.0747 10.1049 10.1049 10.1959 10.1959 10.3772 10.3772 10.4239 10.4239 10.8392 10.8392 11.0454 11.0454 11.7636 11.7636 11.8134 11.8134 15.1509 15.1509 15.8034 15.8034 17.3894 17.3894 k = 0.0000 0.4048-0.0000 ( 2842 PWs) bands (ev): -63.2786 -63.2786 -30.2219 -30.2219 -29.9354 -29.9354 -29.9338 -29.9338 -1.1319 -1.1319 4.7230 4.7230 7.2016 7.2016 7.3709 7.3709 7.3780 7.3780 8.1337 8.1337 8.5986 8.5986 8.9445 8.9445 9.0041 9.0041 9.4606 9.4606 10.0629 10.0629 10.1030 10.1030 10.1901 10.1901 10.3751 10.3751 10.4229 10.4229 10.8222 10.8222 11.0455 11.0455 11.7855 11.7855 11.8356 11.8356 15.1437 15.1437 15.8115 15.8115 17.3949 17.3949 k = 0.0000 0.4167-0.0000 ( 2842 PWs) bands (ev): -63.2786 -63.2786 -30.2219 -30.2219 -29.9354 -29.9354 -29.9337 -29.9337 -1.1129 -1.1129 4.6810 4.6810 7.2510 7.2510 7.3603 7.3603 7.3692 7.3692 8.0809 8.0809 8.6030 8.6030 8.9472 8.9472 9.0071 9.0071 9.4856 9.4856 10.0524 10.0524 10.1011 10.1011 10.1848 10.1848 10.3732 10.3732 10.4220 10.4220 10.8065 10.8065 11.0455 11.0455 11.8053 11.8053 11.8556 11.8556 15.1373 15.1373 15.8189 15.8189 17.3995 17.3995 k = 0.0000 0.4286-0.0000 ( 2850 PWs) bands (ev): -63.2786 -63.2786 -30.2219 -30.2219 -29.9355 -29.9355 -29.9337 -29.9337 -1.0961 -1.0961 4.6437 4.6437 7.2984 7.2984 7.3510 7.3510 7.3654 7.3654 8.0267 8.0267 8.6069 8.6069 8.9494 8.9494 9.0096 9.0096 9.5084 9.5084 10.0431 10.0431 10.0994 10.0994 10.1798 10.1798 10.3717 10.3717 10.4210 10.4210 10.7923 10.7923 11.0456 11.0456 11.8227 11.8227 11.8733 11.8733 15.1317 15.1317 15.8253 15.8253 17.4033 17.4033 k = 0.0000 0.4405-0.0000 ( 2850 PWs) bands (ev): -63.2786 -63.2786 -30.2220 -30.2220 -29.9355 -29.9355 -29.9337 -29.9337 -1.0816 -1.0816 4.6116 4.6116 7.3287 7.3287 7.3432 7.3432 7.3815 7.3815 7.9716 7.9716 8.6103 8.6103 8.9513 8.9513 9.0117 9.0117 9.5285 9.5285 10.0352 10.0352 10.0977 10.0977 10.1754 10.1754 10.3704 10.3704 10.4201 10.4201 10.7799 10.7799 11.0456 11.0456 11.8377 11.8377 11.8886 11.8886 15.1269 15.1269 15.8308 15.8308 17.4063 17.4063 k = 0.0000 0.4524-0.0000 ( 2850 PWs) bands (ev): -63.2786 -63.2786 -30.2220 -30.2220 -29.9355 -29.9355 -29.9337 -29.9337 -1.0695 -1.0695 4.5849 4.5849 7.3326 7.3326 7.3367 7.3367 7.4260 7.4260 7.9160 7.9160 8.6131 8.6131 8.9529 8.9529 9.0134 9.0134 9.5457 9.5457 10.0287 10.0287 10.0963 10.0963 10.1716 10.1716 10.3693 10.3693 10.4193 10.4193 10.7694 10.7694 11.0456 11.0456 11.8502 11.8502 11.9012 11.9012 15.1231 15.1231 15.8354 15.8354 17.4087 17.4087 k = 0.0000 0.4643-0.0000 ( 2850 PWs) bands (ev): -63.2786 -63.2786 -30.2220 -30.2220 -29.9356 -29.9356 -29.9337 -29.9337 -1.0599 -1.0599 4.5638 4.5638 7.3303 7.3303 7.3317 7.3317 7.4778 7.4778 7.8609 7.8609 8.6153 8.6153 8.9540 8.9540 9.0147 9.0147 9.5595 9.5595 10.0236 10.0236 10.0951 10.0951 10.1684 10.1684 10.3685 10.3685 10.4187 10.4187 10.7611 10.7611 11.0457 11.0457 11.8600 11.8600 11.9112 11.9112 15.1200 15.1200 15.8390 15.8390 17.4105 17.4105 k = 0.0000 0.4762-0.0000 ( 2866 PWs) bands (ev): -63.2786 -63.2786 -30.2220 -30.2220 -29.9356 -29.9356 -29.9338 -29.9338 -1.0530 -1.0530 4.5487 4.5487 7.3278 7.3278 7.3281 7.3281 7.5293 7.5293 7.8080 7.8080 8.6169 8.6169 8.9548 8.9548 9.0156 9.0156 9.5696 9.5696 10.0200 10.0200 10.0942 10.0942 10.1661 10.1661 10.3679 10.3679 10.4182 10.4182 10.7550 10.7550 11.0457 11.0457 11.8670 11.8670 11.9184 11.9184 15.1179 15.1179 15.8416 15.8416 17.4116 17.4116 k = 0.0000 0.4881-0.0000 ( 2866 PWs) bands (ev): -63.2786 -63.2786 -30.2220 -30.2220 -29.9356 -29.9356 -29.9338 -29.9338 -1.0488 -1.0488 4.5395 4.5395 7.3260 7.3260 7.3261 7.3261 7.5741 7.5741 7.7626 7.7626 8.6178 8.6178 8.9553 8.9553 9.0161 9.0161 9.5758 9.5758 10.0178 10.0178 10.0937 10.0937 10.1647 10.1647 10.3675 10.3675 10.4179 10.4179 10.7513 10.7513 11.0457 11.0457 11.8713 11.8713 11.9227 11.9227 15.1166 15.1166 15.8431 15.8431 17.4123 17.4123 k = 0.0000 0.5000-0.0000 ( 2874 PWs) bands (ev): -63.2786 -63.2786 -30.2220 -30.2220 -29.9356 -29.9356 -29.9338 -29.9338 -1.0474 -1.0474 4.5364 4.5364 7.3253 7.3253 7.3255 7.3255 7.5951 7.5951 7.7413 7.7413 8.6182 8.6182 8.9555 8.9555 9.0163 9.0163 9.5778 9.5778 10.0171 10.0171 10.0935 10.0935 10.1642 10.1642 10.3674 10.3674 10.4178 10.4178 10.7501 10.7501 11.0457 11.0457 11.8727 11.8727 11.9241 11.9241 15.1161 15.1161 15.8436 15.8436 17.4125 17.4125 k = 0.0000 0.5000-0.0000 ( 2874 PWs) bands (ev): -63.2786 -63.2786 -30.2220 -30.2220 -29.9356 -29.9356 -29.9338 -29.9338 -1.0474 -1.0474 4.5364 4.5364 7.3253 7.3253 7.3255 7.3255 7.5951 7.5951 7.7413 7.7413 8.6182 8.6182 8.9555 8.9555 9.0163 9.0163 9.5778 9.5778 10.0171 10.0171 10.0935 10.0935 10.1642 10.1642 10.3674 10.3674 10.4178 10.4178 10.7501 10.7501 11.0457 11.0457 11.8727 11.8727 11.9241 11.9241 15.1161 15.1161 15.8436 15.8436 17.4125 17.4125 k = 0.0119 0.5000-0.0000 ( 2870 PWs) bands (ev): -63.2786 -63.2786 -30.2220 -30.2220 -29.9356 -29.9356 -29.9338 -29.9338 -1.0466 -1.0466 4.5369 4.5369 7.3189 7.3189 7.3242 7.3242 7.5989 7.5989 7.7411 7.7411 8.6196 8.6196 8.9558 8.9558 9.0166 9.0166 9.5779 9.5779 10.0168 10.0168 10.0928 10.0928 10.1628 10.1628 10.3685 10.3685 10.4185 10.4185 10.7500 10.7500 11.0441 11.0441 11.8734 11.8734 11.9250 11.9250 15.1196 15.1196 15.8384 15.8384 17.3413 17.3413 k = 0.0238 0.5000-0.0000 ( 2862 PWs) bands (ev): -63.2786 -63.2786 -30.2220 -30.2220 -29.9356 -29.9356 -29.9338 -29.9338 -1.0439 -1.0439 4.5384 4.5384 7.3004 7.3004 7.3206 7.3206 7.6094 7.6094 7.7404 7.7404 8.6238 8.6238 8.9568 8.9568 9.0176 9.0176 9.5780 9.5780 10.0157 10.0157 10.0907 10.0907 10.1589 10.1589 10.3716 10.3716 10.4205 10.4205 10.7500 10.7500 11.0395 11.0395 11.8752 11.8752 11.9279 11.9279 15.1299 15.1299 15.8226 15.8226 17.2067 17.2067 k = 0.0357 0.5000-0.0000 ( 2862 PWs) bands (ev): -63.2786 -63.2786 -30.2220 -30.2220 -29.9356 -29.9356 -29.9338 -29.9338 -1.0395 -1.0395 4.5407 4.5407 7.2718 7.2718 7.3147 7.3147 7.6248 7.6248 7.7393 7.7393 8.6308 8.6308 8.9585 8.9585 9.0193 9.0193 9.5782 9.5782 10.0138 10.0138 10.0872 10.0872 10.1529 10.1529 10.3764 10.3764 10.4240 10.4240 10.7499 10.7499 11.0319 11.0319 11.8768 11.8768 11.9338 11.9338 15.1468 15.1468 15.7948 15.7948 17.0739 17.0739 k = 0.0476 0.5000-0.0000 ( 2858 PWs) bands (ev): -63.2786 -63.2786 -30.2220 -30.2220 -29.9356 -29.9356 -29.9338 -29.9338 -1.0334 -1.0334 4.5440 4.5440 7.2350 7.2350 7.3066 7.3066 7.6432 7.6432 7.7379 7.7379 8.6405 8.6405 8.9607 8.9607 9.0215 9.0215 9.5784 9.5784 10.0109 10.0109 10.0823 10.0823 10.1457 10.1457 10.3822 10.3822 10.4290 10.4290 10.7497 10.7497 11.0215 11.0215 11.8771 11.8771 11.9437 11.9437 15.1702 15.1702 15.7533 15.7533 16.9530 16.9530 k = 0.0595 0.5000-0.0000 ( 2862 PWs) bands (ev): -63.2786 -63.2786 -30.2220 -30.2220 -29.9356 -29.9356 -29.9338 -29.9338 -1.0255 -1.0255 4.5483 4.5483 7.1914 7.1914 7.2964 7.2964 7.6633 7.6633 7.7364 7.7364 8.6526 8.6526 8.9636 8.9636 9.0244 9.0244 9.5788 9.5788 10.0067 10.0067 10.0757 10.0757 10.1381 10.1381 10.3887 10.3887 10.4356 10.4356 10.7495 10.7495 11.0086 11.0086 11.8756 11.8756 11.9581 11.9581 15.1995 15.1995 15.6961 15.6961 16.8482 16.8482 k = 0.0714 0.5000-0.0000 ( 2868 PWs) bands (ev): -63.2786 -63.2786 -30.2221 -30.2221 -29.9356 -29.9356 -29.9338 -29.9338 -1.0160 -1.0160 4.5534 4.5534 7.1419 7.1419 7.2843 7.2843 7.6840 7.6840 7.7352 7.7352 8.6671 8.6671 8.9669 8.9669 9.0278 9.0278 9.5791 9.5791 10.0009 10.0009 10.0673 10.0673 10.1310 10.1310 10.3956 10.3956 10.4438 10.4438 10.7491 10.7491 10.9936 10.9936 11.8722 11.8722 11.9766 11.9766 15.2343 15.2343 15.6219 15.6219 16.7620 16.7620 k = 0.0833 0.5000-0.0000 ( 2866 PWs) bands (ev): -63.2786 -63.2786 -30.2221 -30.2221 -29.9356 -29.9356 -29.9339 -29.9339 -1.0048 -1.0048 4.5593 4.5593 7.0872 7.0872 7.2704 7.2704 7.7037 7.7037 7.7359 7.7359 8.6837 8.6837 8.9706 8.9706 9.0316 9.0316 9.5796 9.5796 9.9935 9.9935 10.0568 10.0568 10.1253 10.1253 10.4028 10.4028 10.4532 10.4532 10.7485 10.7485 10.9766 10.9766 11.8673 11.8673 11.9987 11.9987 15.2740 15.2740 15.5310 15.5310 16.6950 16.6950 k = 0.0952 0.5000-0.0000 ( 2854 PWs) bands (ev): -63.2786 -63.2786 -30.2220 -30.2220 -29.9356 -29.9356 -29.9338 -29.9338 -0.9919 -0.9919 4.5661 4.5661 7.0278 7.0278 7.2550 7.2550 7.7165 7.7165 7.7440 7.7440 8.7023 8.7023 8.9748 8.9748 9.0359 9.0359 9.5802 9.5802 9.9845 9.9845 10.0444 10.0444 10.1214 10.1214 10.4104 10.4104 10.4637 10.4637 10.7477 10.7477 10.9580 10.9580 11.8611 11.8611 12.0239 12.0239 15.3176 15.3176 15.4253 15.4253 16.6460 16.6460 k = 0.1071 0.5000-0.0000 ( 2854 PWs) bands (ev): -63.2786 -63.2786 -30.2221 -30.2221 -29.9356 -29.9356 -29.9339 -29.9339 -0.9774 -0.9774 4.5737 4.5737 6.9640 6.9640 7.2383 7.2383 7.7194 7.7194 7.7629 7.7629 8.7226 8.7226 8.9792 8.9792 9.0404 9.0404 9.5808 9.5808 9.9738 9.9738 10.0301 10.0301 10.1192 10.1192 10.4186 10.4186 10.4749 10.4749 10.7466 10.7466 10.9380 10.9380 11.8539 11.8539 12.0516 12.0516 15.3029 15.3029 15.3691 15.3691 16.6127 16.6127 k = 0.1190 0.5000-0.0000 ( 2850 PWs) bands (ev): -63.2786 -63.2786 -30.2221 -30.2221 -29.9356 -29.9356 -29.9339 -29.9339 -0.9614 -0.9614 4.5820 4.5820 6.8963 6.8963 7.2203 7.2203 7.7188 7.7188 7.7861 7.7861 8.7445 8.7445 8.9839 8.9839 9.0451 9.0451 9.5816 9.5816 9.9617 9.9617 10.0144 10.0144 10.1184 10.1184 10.4274 10.4274 10.4866 10.4866 10.7452 10.7452 10.9169 10.9169 11.8459 11.8459 12.0815 12.0815 15.1757 15.1757 15.4187 15.4187 16.5925 16.5925 k = 0.1310 0.5000-0.0000 ( 2850 PWs) bands (ev): -63.2786 -63.2786 -30.2221 -30.2221 -29.9356 -29.9356 -29.9339 -29.9339 -0.9439 -0.9439 4.5910 4.5910 6.8249 6.8249 7.2014 7.2014 7.7176 7.7176 7.8111 7.8111 8.7677 8.7677 8.9887 8.9887 9.0498 9.0498 9.5824 9.5824 9.9484 9.9484 9.9976 9.9976 10.1189 10.1189 10.4369 10.4369 10.4986 10.4986 10.7434 10.7434 10.8948 10.8948 11.8373 11.8373 12.1134 12.1134 15.0403 15.0403 15.4721 15.4721 16.5828 16.5828 k = 0.1429 0.5000-0.0000 ( 2852 PWs) bands (ev): -63.2786 -63.2786 -30.2221 -30.2221 -29.9356 -29.9356 -29.9340 -29.9340 -0.9249 -0.9249 4.6006 4.6006 6.7502 6.7502 7.1817 7.1817 7.7164 7.7164 7.8372 7.8372 8.7921 8.7921 8.9936 8.9936 9.0546 9.0546 9.5835 9.5835 9.9342 9.9342 9.9801 9.9801 10.1202 10.1202 10.4474 10.4474 10.5106 10.5106 10.7411 10.7411 10.8721 10.8721 11.8281 11.8281 12.1468 12.1468 14.9001 14.9001 15.5274 15.5274 16.5814 16.5814 k = 0.1548 0.5000-0.0000 ( 2852 PWs) bands (ev): -63.2786 -63.2786 -30.2221 -30.2221 -29.9356 -29.9356 -29.9340 -29.9340 -0.9045 -0.9045 4.6108 4.6108 6.6726 6.6726 7.1613 7.1613 7.7157 7.7157 7.8643 7.8643 8.8174 8.8174 8.9984 8.9984 9.0593 9.0593 9.5846 9.5846 9.9192 9.9192 9.9620 9.9620 10.1221 10.1221 10.4589 10.4589 10.5226 10.5226 10.7382 10.7382 10.8488 10.8488 11.8185 11.8185 12.1816 12.1816 14.7569 14.7569 15.5840 15.5840 16.5868 16.5868 k = 0.1667 0.5000-0.0000 ( 2852 PWs) bands (ev): -63.2786 -63.2786 -30.2222 -30.2222 -29.9357 -29.9357 -29.9340 -29.9340 -0.8828 -0.8828 4.6215 4.6215 6.5925 6.5925 7.1405 7.1405 7.7156 7.7156 7.8923 7.8923 8.8435 8.8435 9.0030 9.0030 9.0639 9.0639 9.5860 9.5860 9.9037 9.9037 9.9436 9.9436 10.1244 10.1244 10.4714 10.4714 10.5345 10.5345 10.7348 10.7348 10.8250 10.8250 11.8086 11.8086 12.2176 12.2176 14.6123 14.6123 15.6411 15.6411 16.5975 16.5975 k = 0.1786 0.5000-0.0000 ( 2860 PWs) bands (ev): -63.2786 -63.2786 -30.2222 -30.2222 -29.9357 -29.9357 -29.9341 -29.9341 -0.8598 -0.8598 4.6326 4.6326 6.5102 6.5102 7.1194 7.1194 7.7162 7.7162 7.9213 7.9213 8.8703 8.8703 9.0070 9.0070 9.0685 9.0685 9.5876 9.5876 9.8878 9.8878 9.9250 9.9250 10.1269 10.1269 10.4849 10.4849 10.5461 10.5461 10.7307 10.7307 10.8010 10.8010 11.7985 11.7985 12.2545 12.2545 14.4672 14.4672 15.6981 15.6981 16.6128 16.6128 k = 0.1905 0.5000-0.0000 ( 2852 PWs) bands (ev): -63.2786 -63.2786 -30.2222 -30.2222 -29.9357 -29.9357 -29.9341 -29.9341 -0.8357 -0.8357 4.6442 4.6442 6.4261 6.4261 7.0982 7.0982 7.7177 7.7177 7.9512 7.9512 8.8974 8.8974 9.0103 9.0103 9.0731 9.0731 9.5894 9.5894 9.8717 9.8717 9.9064 9.9064 10.1295 10.1295 10.4995 10.4995 10.5573 10.5573 10.7258 10.7258 10.7769 10.7769 11.7883 11.7883 12.2921 12.2921 14.3225 14.3225 15.7547 15.7547 16.6318 16.6318 k = 0.2024 0.5000-0.0000 ( 2848 PWs) bands (ev): -63.2786 -63.2786 -30.2222 -30.2222 -29.9357 -29.9357 -29.9341 -29.9341 -0.8105 -0.8105 4.6560 4.6560 6.3408 6.3408 7.0769 7.0769 7.7203 7.7203 7.9819 7.9819 8.9249 8.9249 9.0126 9.0126 9.0781 9.0781 9.5915 9.5915 9.8555 9.8555 9.8881 9.8881 10.1322 10.1322 10.5151 10.5151 10.5682 10.5682 10.7202 10.7202 10.7528 10.7528 11.7780 11.7780 12.3304 12.3304 14.1788 14.1788 15.8101 15.8101 16.6539 16.6539 k = 0.2143 0.5000-0.0000 ( 2856 PWs) bands (ev): -63.2786 -63.2786 -30.2223 -30.2223 -29.9357 -29.9357 -29.9342 -29.9342 -0.7843 -0.7843 4.6681 4.6681 6.2544 6.2544 7.0557 7.0557 7.7240 7.7240 8.0135 8.0135 8.9522 8.9522 9.0135 9.0135 9.0836 9.0836 9.5938 9.5938 9.8391 9.8391 9.8702 9.8702 10.1347 10.1347 10.5315 10.5315 10.5786 10.5786 10.7135 10.7135 10.7294 10.7294 11.7679 11.7679 12.3691 12.3691 14.0365 14.0365 15.8641 15.8641 16.6787 16.6787 k = 0.2262 0.5000-0.0000 ( 2854 PWs) bands (ev): -63.2786 -63.2786 -30.2223 -30.2223 -29.9357 -29.9357 -29.9342 -29.9342 -0.7573 -0.7573 4.6803 4.6803 6.1675 6.1675 7.0347 7.0347 7.7289 7.7289 8.0458 8.0458 8.9789 8.9789 9.0132 9.0132 9.0899 9.0899 9.5964 9.5964 9.8224 9.8224 9.8531 9.8531 10.1370 10.1370 10.5483 10.5483 10.5886 10.5886 10.7006 10.7006 10.7119 10.7119 11.7579 11.7579 12.4080 12.4080 13.8961 13.8961 15.9162 15.9162 16.7059 16.7059 k = 0.2381 0.5000-0.0000 ( 2854 PWs) bands (ev): -63.2785 -63.2785 -30.2223 -30.2223 -29.9357 -29.9357 -29.9342 -29.9342 -0.7295 -0.7295 4.6927 4.6927 6.0805 6.0805 7.0139 7.0139 7.7350 7.7350 8.0788 8.0788 8.9994 8.9994 9.0169 9.0169 9.0971 9.0971 9.5992 9.5992 9.8054 9.8054 9.8371 9.8371 10.1390 10.1390 10.5646 10.5646 10.5985 10.5985 10.6785 10.6785 10.7040 10.7040 11.7482 11.7482 12.4470 12.4470 13.7579 13.7579 15.9661 15.9661 16.7349 16.7349 k = 0.2500 0.5000-0.0000 ( 2854 PWs) bands (ev): -63.2785 -63.2785 -30.2223 -30.2223 -29.9358 -29.9358 -29.9343 -29.9343 -0.7011 -0.7011 4.7050 4.7050 5.9937 5.9937 6.9936 6.9936 7.7426 7.7426 8.1125 8.1125 8.9998 8.9998 9.0381 9.0381 9.1054 9.1054 9.6021 9.6021 9.7879 9.7879 9.8225 9.8225 10.1406 10.1406 10.5784 10.5784 10.6096 10.6096 10.6554 10.6554 10.6987 10.6987 11.7388 11.7388 12.4860 12.4860 13.6220 13.6220 16.0135 16.0135 16.7657 16.7657 k = 0.2619 0.5000-0.0000 ( 2846 PWs) bands (ev): -63.2785 -63.2785 -30.2223 -30.2223 -29.9358 -29.9358 -29.9343 -29.9343 -0.6722 -0.6722 4.7173 4.7173 5.9076 5.9076 6.9738 6.9738 7.7515 7.7515 8.1467 8.1467 8.9929 8.9929 9.0634 9.0634 9.1152 9.1152 9.6050 9.6050 9.7699 9.7699 9.8096 9.8096 10.1419 10.1419 10.5862 10.5862 10.6229 10.6229 10.6334 10.6334 10.6960 10.6960 11.7298 11.7298 12.5247 12.5247 13.4889 13.4889 16.0581 16.0581 16.7978 16.7978 k = 0.2738 0.5000-0.0000 ( 2850 PWs) bands (ev): -63.2785 -63.2785 -30.2224 -30.2224 -29.9358 -29.9358 -29.9343 -29.9343 -0.6430 -0.6430 4.7294 4.7294 5.8225 5.8225 6.9545 6.9545 7.7619 7.7619 8.1813 8.1813 8.9833 8.9833 9.0878 9.0878 9.1269 9.1269 9.6080 9.6080 9.7516 9.7516 9.7983 9.7983 10.1426 10.1426 10.5858 10.5858 10.6118 10.6118 10.6394 10.6394 10.6979 10.6979 11.7213 11.7213 12.5630 12.5630 13.3586 13.3586 16.0998 16.0998 16.8311 16.8311 k = 0.2857 0.5000-0.0000 ( 2844 PWs) bands (ev): -63.2785 -63.2785 -30.2224 -30.2224 -29.9358 -29.9358 -29.9343 -29.9343 -0.6136 -0.6136 4.7414 4.7414 5.7388 5.7388 6.9358 6.9358 7.7738 7.7738 8.2162 8.2162 8.9714 8.9714 9.1093 9.1093 9.1419 9.1419 9.6107 9.6107 9.7332 9.7332 9.7887 9.7887 10.1427 10.1427 10.5749 10.5749 10.5963 10.5963 10.6533 10.6533 10.7071 10.7071 11.7133 11.7133 12.6008 12.6008 13.2313 13.2313 16.1385 16.1385 16.8652 16.8652 k = 0.2976 0.5000-0.0000 ( 2848 PWs) bands (ev): -63.2785 -63.2785 -30.2224 -30.2224 -29.9358 -29.9358 -29.9344 -29.9344 -0.5841 -0.5841 4.7531 4.7531 5.6568 5.6568 6.9178 6.9178 7.7871 7.7871 8.2511 8.2511 8.9575 8.9575 9.1269 9.1269 9.1609 9.1609 9.6130 9.6130 9.7149 9.7149 9.7809 9.7809 10.1422 10.1422 10.5562 10.5562 10.5843 10.5843 10.6638 10.6638 10.7243 10.7243 11.7058 11.7058 12.6378 12.6378 13.1072 13.1072 16.1740 16.1740 16.8999 16.8999 k = 0.3095 0.5000-0.0000 ( 2848 PWs) bands (ev): -63.2785 -63.2785 -30.2224 -30.2224 -29.9359 -29.9359 -29.9344 -29.9344 -0.5548 -0.5548 4.7644 4.7644 5.5771 5.5771 6.9006 6.9006 7.8019 7.8019 8.2861 8.2861 8.9416 8.9416 9.1414 9.1414 9.1830 9.1830 9.6148 9.6148 9.6969 9.6969 9.7748 9.7748 10.1410 10.1410 10.5353 10.5353 10.5715 10.5715 10.6719 10.6719 10.7477 10.7477 11.6988 11.6988 12.6739 12.6739 12.9865 12.9865 16.2062 16.2062 16.9350 16.9350 k = 0.3214 0.5000-0.0000 ( 2852 PWs) bands (ev): -63.2785 -63.2785 -30.2225 -30.2225 -29.9359 -29.9359 -29.9344 -29.9344 -0.5258 -0.5258 4.7754 4.7754 5.4999 5.4999 6.8842 6.8842 7.8181 7.8181 8.3208 8.3208 8.9240 8.9240 9.1546 9.1546 9.2061 9.2061 9.6155 9.6155 9.6798 9.6798 9.7705 9.7705 10.1389 10.1389 10.5143 10.5143 10.5569 10.5569 10.6788 10.6788 10.7750 10.7750 11.6925 11.6925 12.7085 12.7085 12.8695 12.8695 16.2352 16.2352 16.9701 16.9701 k = 0.3333 0.5000-0.0000 ( 2858 PWs) bands (ev): -63.2785 -63.2785 -30.2225 -30.2225 -29.9359 -29.9359 -29.9344 -29.9344 -0.4974 -0.4974 4.7859 4.7859 5.4255 5.4255 6.8686 6.8686 7.8355 7.8355 8.3550 8.3550 8.9048 8.9048 9.1674 9.1674 9.2293 9.2293 9.6143 9.6143 9.6644 9.6644 9.7677 9.7677 10.1358 10.1358 10.4936 10.4936 10.5411 10.5411 10.6851 10.6851 10.8051 10.8051 11.6867 11.6867 12.7350 12.7350 12.7630 12.7630 16.2610 16.2610 17.0051 17.0051 k = 0.3452 0.5000-0.0000 ( 2846 PWs) bands (ev): -63.2785 -63.2785 -30.2225 -30.2225 -29.9360 -29.9360 -29.9344 -29.9344 -0.4696 -0.4696 4.7959 4.7959 5.3544 5.3544 6.8540 6.8540 7.8542 7.8542 8.3886 8.3886 8.8843 8.8843 9.1801 9.1801 9.2519 9.2519 9.6097 9.6097 9.6525 9.6525 9.7666 9.7666 10.1317 10.1317 10.4736 10.4736 10.5244 10.5244 10.6909 10.6909 10.8374 10.8374 11.6814 11.6814 12.6429 12.6429 12.7774 12.7774 16.2836 16.2836 17.0396 17.0396 k = 0.3571 0.5000-0.0000 ( 2846 PWs) bands (ev): -63.2785 -63.2785 -30.2225 -30.2225 -29.9360 -29.9360 -29.9344 -29.9344 -0.4428 -0.4428 4.8053 4.8053 5.2870 5.2870 6.8402 6.8402 7.8740 7.8740 8.4213 8.4213 8.8625 8.8625 9.1930 9.1930 9.2737 9.2737 9.6001 9.6001 9.6457 9.6457 9.7667 9.7667 10.1264 10.1264 10.4542 10.4542 10.5074 10.5074 10.6965 10.6965 10.8717 10.8717 11.6767 11.6767 12.5368 12.5368 12.8078 12.8078 16.3032 16.3032 17.0733 17.0733 k = 0.3690 0.5000-0.0000 ( 2846 PWs) bands (ev): -63.2785 -63.2785 -30.2225 -30.2225 -29.9360 -29.9360 -29.9345 -29.9345 -0.4171 -0.4171 4.8141 4.8141 5.2234 5.2234 6.8275 6.8275 7.8947 7.8947 8.4528 8.4528 8.8399 8.8399 9.2060 9.2060 9.2943 9.2943 9.5866 9.5866 9.6433 9.6433 9.7681 9.7681 10.1200 10.1200 10.4357 10.4357 10.4905 10.4905 10.7016 10.7016 10.9078 10.9078 11.6724 11.6724 12.4342 12.4342 12.8369 12.8369 16.3200 16.3200 17.1060 17.1060 k = 0.3810 0.5000-0.0000 ( 2842 PWs) bands (ev): -63.2785 -63.2785 -30.2225 -30.2225 -29.9360 -29.9360 -29.9345 -29.9345 -0.3927 -0.3927 4.8222 4.8222 5.1641 5.1641 6.8157 6.8157 7.9160 7.9160 8.4829 8.4829 8.8166 8.8166 9.2193 9.2193 9.3137 9.3137 9.5712 9.5712 9.6434 9.6434 9.7705 9.7705 10.1122 10.1122 10.4182 10.4182 10.4741 10.4741 10.7064 10.7064 10.9457 10.9457 11.6686 11.6686 12.3353 12.3353 12.8642 12.8642 16.3340 16.3340 17.1373 17.1373 k = 0.3929 0.5000-0.0000 ( 2846 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9361 -29.9361 -29.9345 -29.9345 -0.3699 -0.3699 4.8297 4.8297 5.1094 5.1094 6.8050 6.8050 7.9378 7.9378 8.5113 8.5113 8.7929 8.7929 9.2328 9.2328 9.3315 9.3315 9.5551 9.5551 9.6449 9.6449 9.7737 9.7737 10.1032 10.1032 10.4018 10.4018 10.4586 10.4586 10.7107 10.7107 10.9853 10.9853 11.6651 11.6651 12.2404 12.2404 12.8895 12.8895 16.3456 16.3456 17.1668 17.1668 k = 0.4048 0.5000-0.0000 ( 2848 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9361 -29.9361 -29.9345 -29.9345 -0.3488 -0.3488 4.8364 4.8364 5.0595 5.0595 6.7953 6.7953 7.9596 7.9596 8.5376 8.5376 8.7693 8.7693 9.2464 9.2464 9.3475 9.3475 9.5391 9.5391 9.6472 9.6472 9.7774 9.7774 10.0931 10.0931 10.3867 10.3867 10.4443 10.4443 10.7146 10.7146 11.0266 11.0266 11.6619 11.6619 12.1497 12.1497 12.9127 12.9127 16.3550 16.3550 17.1943 17.1943 k = 0.4167 0.5000-0.0000 ( 2856 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9361 -29.9361 -29.9345 -29.9345 -0.3296 -0.3296 4.8423 4.8423 5.0148 5.0148 6.7867 6.7867 7.9811 7.9811 8.5616 8.5616 8.7463 8.7463 9.2602 9.2602 9.3615 9.3615 9.5236 9.5236 9.6503 9.6503 9.7816 9.7816 10.0821 10.0821 10.3728 10.3728 10.4315 10.4315 10.7181 10.7181 11.0694 11.0694 11.6588 11.6588 12.0636 12.0636 12.9335 12.9335 16.3625 16.3625 17.2195 17.2195 k = 0.4286 0.5000-0.0000 ( 2844 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9361 -29.9361 -29.9345 -29.9345 -0.3126 -0.3126 4.8474 4.8474 4.9757 4.9757 6.7793 6.7793 8.0018 8.0018 8.5830 8.5830 8.7243 8.7243 9.2741 9.2741 9.3730 9.3730 9.5091 9.5091 9.6537 9.6537 9.7860 9.7860 10.0704 10.0704 10.3605 10.3605 10.4203 10.4203 10.7211 10.7211 11.1134 11.1134 11.6556 11.6556 11.9823 11.9823 12.9518 12.9518 16.3683 16.3683 17.2420 17.2420 k = 0.4405 0.5000-0.0000 ( 2844 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9361 -29.9361 -29.9345 -29.9345 -0.2979 -0.2979 4.8517 4.8517 4.9422 4.9422 6.7729 6.7729 8.0211 8.0211 8.6014 8.6014 8.7040 8.7040 9.2879 9.2879 9.3815 9.3815 9.4961 9.4961 9.6573 9.6573 9.7906 9.7906 10.0587 10.0587 10.3498 10.3498 10.4109 10.4109 10.7237 10.7237 11.1584 11.1584 11.6519 11.6519 11.9069 11.9069 12.9676 12.9676 16.3727 16.3727 17.2616 17.2616 k = 0.4524 0.5000-0.0000 ( 2848 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9362 -29.9362 -29.9345 -29.9345 -0.2856 -0.2856 4.8549 4.8549 4.9148 4.9148 6.7677 6.7677 8.0384 8.0384 8.6165 8.6165 8.6863 8.6863 9.3016 9.3016 9.3865 9.3865 9.4852 9.4852 9.6608 9.6608 9.7949 9.7949 10.0476 10.0476 10.3408 10.3408 10.4032 10.4032 10.7258 10.7258 11.2036 11.2036 11.6469 11.6469 11.8388 11.8388 12.9806 12.9806 16.3759 16.3759 17.2778 17.2778 k = 0.4643 0.5000-0.0000 ( 2848 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9362 -29.9362 -29.9345 -29.9345 -0.2759 -0.2759 4.8567 4.8567 4.8940 4.8940 6.7636 6.7636 8.0529 8.0529 8.6278 8.6278 8.6721 8.6721 9.3148 9.3148 9.3876 9.3876 9.4772 9.4772 9.6639 9.6639 9.7989 9.7989 10.0377 10.0377 10.3337 10.3337 10.3973 10.3973 10.7275 10.7275 11.2474 11.2474 11.6389 11.6389 11.7811 11.7811 12.9908 12.9908 16.3782 16.3782 17.2903 17.2903 k = 0.4762 0.5000-0.0000 ( 2848 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9362 -29.9362 -29.9345 -29.9345 -0.2689 -0.2689 4.8567 4.8567 4.8803 4.8803 6.7607 6.7607 8.0639 8.0639 8.6344 8.6344 8.6628 8.6628 9.3269 9.3269 9.3851 9.3851 9.4721 9.4721 9.6664 9.6664 9.8021 9.8021 10.0299 10.0299 10.3285 10.3285 10.3931 10.3931 10.7286 10.7286 11.2871 11.2871 11.6258 11.6258 11.7390 11.7390 12.9982 12.9982 16.3797 16.3797 17.2986 17.2986 k = 0.4881 0.5000-0.0000 ( 2848 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9362 -29.9362 -29.9345 -29.9345 -0.2647 -0.2647 4.8549 4.8549 4.8739 4.8739 6.7590 6.7590 8.0708 8.0708 8.6363 8.6363 8.6590 8.6590 9.3365 9.3365 9.3808 9.3808 9.4695 9.4695 9.6680 9.6680 9.8042 9.8042 10.0248 10.0248 10.3254 10.3254 10.3906 10.3906 10.7293 10.7293 11.3169 11.3169 11.6097 11.6097 11.7159 11.7159 13.0026 13.0026 16.3805 16.3805 17.3022 17.3022 k = 0.5000 0.5000-0.0000 ( 2832 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9361 -29.9361 -29.9345 -29.9345 -0.2633 -0.2633 4.8537 4.8537 4.8724 4.8724 6.7584 6.7584 8.0732 8.0732 8.6363 8.6363 8.6585 8.6585 9.3406 9.3406 9.3784 9.3784 9.4687 9.4687 9.6685 9.6685 9.8049 9.8049 10.0231 10.0231 10.3243 10.3243 10.3898 10.3898 10.7296 10.7296 11.3285 11.3285 11.6018 11.6018 11.7092 11.7092 13.0041 13.0041 16.3808 16.3808 17.3029 17.3029 k = 0.5000 0.5000-0.0000 ( 2832 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9361 -29.9361 -29.9345 -29.9345 -0.2633 -0.2633 4.8537 4.8537 4.8724 4.8724 6.7584 6.7584 8.0732 8.0732 8.6363 8.6363 8.6585 8.6585 9.3406 9.3406 9.3784 9.3784 9.4687 9.4687 9.6685 9.6685 9.8049 9.8049 10.0231 10.0231 10.3243 10.3243 10.3898 10.3898 10.7296 10.7296 11.3285 11.3285 11.6018 11.6018 11.7092 11.7092 13.0041 13.0041 16.3808 16.3808 17.3029 17.3029 k = 0.4915 0.4915-0.0000 ( 2840 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9362 -29.9362 -29.9345 -29.9345 -0.2647 -0.2647 4.8551 4.8551 4.8738 4.8738 6.7590 6.7590 8.0708 8.0708 8.6366 8.6366 8.6588 8.6588 9.3365 9.3365 9.3808 9.3808 9.4695 9.4695 9.6680 9.6680 9.8041 9.8041 10.0248 10.0248 10.3254 10.3254 10.3906 10.3906 10.7293 10.7293 11.3167 11.3167 11.6098 11.6098 11.7160 11.7160 13.0026 13.0026 16.3805 16.3805 17.3024 17.3024 k = 0.4831 0.4831-0.0000 ( 2848 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9362 -29.9362 -29.9345 -29.9345 -0.2690 -0.2690 4.8592 4.8592 4.8780 4.8780 6.7607 6.7607 8.0636 8.0636 8.6374 8.6374 8.6600 8.6600 9.3268 9.3268 9.3850 9.3850 9.4722 9.4722 9.6663 9.6663 9.8020 9.8020 10.0300 10.0300 10.3285 10.3285 10.3931 10.3931 10.7286 10.7286 11.2866 11.2866 11.6258 11.6258 11.7396 11.7396 12.9981 12.9981 16.3797 16.3797 17.3006 17.3006 k = 0.4746 0.4746-0.0000 ( 2848 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9362 -29.9362 -29.9345 -29.9345 -0.2762 -0.2762 4.8661 4.8661 4.8850 4.8850 6.7637 6.7637 8.0518 8.0518 8.6388 8.6388 8.6620 8.6620 9.3146 9.3146 9.3872 9.3872 9.4776 9.4776 9.6634 9.6634 9.7989 9.7989 10.0383 10.0383 10.3337 10.3337 10.3973 10.3973 10.7274 10.7274 11.2468 11.2468 11.6384 11.6384 11.7826 11.7826 12.9906 12.9906 16.3782 16.3782 17.2972 17.2972 k = 0.4661 0.4661-0.0000 ( 2848 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9362 -29.9362 -29.9345 -29.9345 -0.2861 -0.2861 4.8757 4.8757 4.8948 4.8948 6.7678 6.7678 8.0354 8.0354 8.6408 8.6408 8.6649 8.6649 9.3015 9.3015 9.3855 9.3855 9.4862 9.4862 9.6593 9.6593 9.7951 9.7951 10.0491 10.0491 10.3409 10.3409 10.4030 10.4030 10.7258 10.7258 11.2028 11.2028 11.6456 11.6456 11.8413 11.8413 12.9802 12.9802 16.3759 16.3759 17.2917 17.2917 k = 0.4576 0.4576-0.0000 ( 2840 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9361 -29.9361 -29.9345 -29.9345 -0.2988 -0.2988 4.8880 4.8880 4.9073 4.9073 6.7732 6.7732 8.0148 8.0148 8.6433 8.6433 8.6686 8.6686 9.2880 9.2880 9.3796 9.3796 9.4979 9.4979 9.6540 9.6540 9.7912 9.7912 10.0619 10.0619 10.3498 10.3498 10.4103 10.4103 10.7237 10.7237 11.1577 11.1577 11.6496 11.6496 11.9105 11.9105 12.9668 12.9668 16.3727 16.3727 17.2838 17.2838 k = 0.4492 0.4492-0.0000 ( 2846 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9361 -29.9361 -29.9345 -29.9345 -0.3141 -0.3141 4.9028 4.9028 4.9227 4.9227 6.7796 6.7796 7.9902 7.9902 8.6464 8.6464 8.6731 8.6731 9.2743 9.2743 9.3700 9.3700 9.5120 9.5120 9.6473 9.6473 9.7875 9.7875 10.0761 10.0761 10.3604 10.3604 10.4191 10.4191 10.7211 10.7211 11.1129 11.1129 11.6521 11.6521 11.9869 11.9869 12.9506 12.9506 16.3683 16.3683 17.2737 17.2737 k = 0.4407 0.4407-0.0000 ( 2844 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9361 -29.9361 -29.9345 -29.9345 -0.3320 -0.3320 4.9200 4.9200 4.9410 4.9410 6.7873 6.7873 7.9620 7.9620 8.6500 8.6500 8.6786 8.6786 9.2606 9.2606 9.3575 9.3575 9.5277 9.5277 9.6393 9.6393 9.7844 9.7844 10.0913 10.0913 10.3724 10.3724 10.4292 10.4292 10.7182 10.7182 11.0692 11.0692 11.6537 11.6537 12.0690 12.0690 12.9316 12.9316 16.3626 16.3626 17.2616 17.2616 k = 0.4322 0.4322-0.0000 ( 2848 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9361 -29.9361 -29.9345 -29.9345 -0.3524 -0.3524 4.9395 4.9395 4.9621 4.9621 6.7961 6.7961 7.9306 7.9306 8.6539 8.6539 8.6849 8.6849 9.2470 9.2470 9.3425 9.3425 9.5447 9.5447 9.6299 9.6299 9.7822 9.7822 10.1071 10.1071 10.3857 10.3857 10.4407 10.4407 10.7148 10.7148 11.0270 11.0270 11.6549 11.6549 12.1559 12.1559 12.9098 12.9098 16.3553 16.3553 17.2474 17.2474 k = 0.4237 0.4237-0.0000 ( 2848 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9361 -29.9361 -29.9345 -29.9345 -0.3751 -0.3751 4.9612 4.9612 4.9861 4.9861 6.8061 6.8061 7.8963 7.8963 8.6583 8.6583 8.6922 8.6922 9.2335 9.2335 9.3255 9.3255 9.5625 9.5625 9.6193 9.6193 9.7810 9.7810 10.1229 10.1229 10.4001 10.4001 10.4534 10.4534 10.7111 10.7111 10.9866 10.9866 11.6558 11.6558 12.2469 12.2469 12.8854 12.8854 16.3462 16.3462 17.2312 17.2312 k = 0.4153 0.4153-0.0000 ( 2856 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9360 -29.9360 -29.9345 -29.9345 -0.4001 -0.4001 4.9848 4.9848 5.0130 5.0130 6.8172 6.8172 7.8595 7.8595 8.6629 8.6629 8.7002 8.7002 9.2202 9.2202 9.3068 9.3068 9.5808 9.5808 9.6075 9.6075 9.7810 9.7810 10.1386 10.1386 10.4154 10.4154 10.4673 10.4673 10.7070 10.7070 10.9481 10.9481 11.6565 11.6565 12.3417 12.3417 12.8585 12.8585 16.3351 16.3351 17.2130 17.2130 k = 0.4068 0.4068-0.0000 ( 2860 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9360 -29.9360 -29.9345 -29.9345 -0.4272 -0.4272 5.0103 5.0103 5.0428 5.0428 6.8295 6.8295 7.8208 7.8208 8.6679 8.6679 8.7090 8.7090 9.2071 9.2071 9.2868 9.2868 9.5923 9.5923 9.6018 9.6018 9.7822 9.7822 10.1537 10.1537 10.4315 10.4315 10.4822 10.4822 10.7025 10.7025 10.9118 10.9118 11.6570 11.6570 12.4399 12.4399 12.8292 12.8292 16.3219 16.3219 17.1929 17.1929 k = 0.3983 0.3983-0.0000 ( 2856 PWs) bands (ev): -63.2785 -63.2785 -30.2225 -30.2225 -29.9360 -29.9360 -29.9345 -29.9345 -0.4564 -0.4564 5.0375 5.0375 5.0755 5.0755 6.8429 6.8429 7.7805 7.7805 8.6730 8.6730 8.7184 8.7184 9.1940 9.1940 9.2656 9.2656 9.5792 9.5792 9.6200 9.6200 9.7847 9.7847 10.1680 10.1680 10.4480 10.4480 10.4979 10.4979 10.6977 10.6977 10.8778 10.8778 11.6573 11.6573 12.5411 12.5411 12.7978 12.7978 16.3065 16.3065 17.1710 17.1710 k = 0.3898 0.3898-0.0000 ( 2868 PWs) bands (ev): -63.2785 -63.2785 -30.2225 -30.2225 -29.9360 -29.9360 -29.9345 -29.9345 -0.4873 -0.4873 5.0661 5.0661 5.1111 5.1111 6.8574 6.8574 7.7391 7.7391 8.6783 8.6783 8.7283 8.7283 9.1811 9.1811 9.2435 9.2435 9.5640 9.5640 9.6396 9.6396 9.7885 9.7885 10.1813 10.1813 10.4649 10.4649 10.5145 10.5145 10.6926 10.6926 10.8462 10.8462 11.6575 11.6575 12.6444 12.6444 12.7650 12.7650 16.2888 16.2888 17.1471 17.1471 k = 0.3814 0.3814-0.0000 ( 2864 PWs) bands (ev): -63.2785 -63.2785 -30.2225 -30.2225 -29.9359 -29.9359 -29.9345 -29.9345 -0.5200 -0.5200 5.0961 5.0961 5.1496 5.1496 6.8730 6.8730 7.6969 7.6969 8.6837 8.6837 8.7386 8.7386 9.1680 9.1680 9.2209 9.2209 9.5477 9.5477 9.6595 9.6595 9.7937 9.7937 10.1934 10.1934 10.4819 10.4819 10.5316 10.5316 10.6871 10.6871 10.8174 10.8174 11.6576 11.6576 12.7181 12.7181 12.7623 12.7623 16.2689 16.2689 17.1214 17.1214 k = 0.3729 0.3729-0.0000 ( 2864 PWs) bands (ev): -63.2785 -63.2785 -30.2225 -30.2225 -29.9359 -29.9359 -29.9344 -29.9344 -0.5542 -0.5542 5.1274 5.1274 5.1908 5.1908 6.8898 6.8898 7.6544 7.6544 8.6892 8.6892 8.7491 8.7491 9.1547 9.1547 9.1981 9.1981 9.5306 9.5306 9.6795 9.6795 9.8001 9.8001 10.2041 10.2041 10.4988 10.4988 10.5492 10.5492 10.6811 10.6811 10.7917 10.7917 11.6574 11.6574 12.6864 12.6864 12.8656 12.8656 16.2469 16.2469 17.0939 17.0939 k = 0.3644 0.3644-0.0000 ( 2860 PWs) bands (ev): -63.2785 -63.2785 -30.2224 -30.2224 -29.9358 -29.9358 -29.9344 -29.9344 -0.5898 -0.5898 5.1596 5.1596 5.2348 5.2348 6.9076 6.9076 7.6120 7.6120 8.6947 8.6947 8.7596 8.7596 9.1406 9.1406 9.1757 9.1757 9.5128 9.5128 9.6996 9.6996 9.8080 9.8080 10.2133 10.2133 10.5154 10.5154 10.5669 10.5669 10.6746 10.6746 10.7697 10.7697 11.6570 11.6570 12.6470 12.6470 12.9768 12.9768 16.2229 16.2229 17.0645 17.0645 k = 0.3559 0.3559-0.0000 ( 2860 PWs) bands (ev): -63.2785 -63.2785 -30.2224 -30.2224 -29.9358 -29.9358 -29.9344 -29.9344 -0.6266 -0.6266 5.1927 5.1927 5.2815 5.2815 6.9265 6.9265 7.5700 7.5700 8.7002 8.7002 8.7701 8.7701 9.1246 9.1246 9.1549 9.1549 9.4942 9.4942 9.7198 9.7198 9.8172 9.8172 10.2209 10.2209 10.5312 10.5312 10.5845 10.5845 10.6674 10.6674 10.7521 10.7521 11.6563 11.6563 12.6053 12.6053 13.0905 13.0905 16.1970 16.1970 17.0335 17.0335 k = 0.3475 0.3475-0.0000 ( 2852 PWs) bands (ev): -63.2785 -63.2785 -30.2224 -30.2224 -29.9357 -29.9357 -29.9344 -29.9344 -0.6646 -0.6646 5.2264 5.2264 5.3309 5.3309 6.9465 6.9465 7.5288 7.5288 8.7057 8.7057 8.7804 8.7804 9.1055 9.1055 9.1370 9.1370 9.4750 9.4750 9.7399 9.7399 9.8278 9.8278 10.2268 10.2268 10.5457 10.5457 10.6010 10.6010 10.6598 10.6598 10.7397 10.7397 11.6553 11.6553 12.5619 12.5619 13.2059 13.2059 16.1696 16.1696 17.0008 17.0008 k = 0.3390 0.3390-0.0000 ( 2848 PWs) bands (ev): -63.2785 -63.2785 -30.2223 -30.2223 -29.9357 -29.9357 -29.9344 -29.9344 -0.7035 -0.7035 5.2604 5.2604 5.3829 5.3829 6.9675 6.9675 7.4888 7.4888 8.7110 8.7110 8.7902 8.7902 9.0833 9.0833 9.1220 9.1220 9.4553 9.4553 9.7599 9.7599 9.8398 9.8398 10.2312 10.2312 10.5584 10.5584 10.6148 10.6148 10.6536 10.6536 10.7332 10.7332 11.6540 11.6540 12.5170 12.5170 13.3227 13.3227 16.1408 16.1408 16.9666 16.9666 k = 0.3305 0.3305-0.0000 ( 2844 PWs) bands (ev): -63.2785 -63.2785 -30.2223 -30.2223 -29.9356 -29.9356 -29.9343 -29.9343 -0.7433 -0.7433 5.2947 5.2947 5.4375 5.4375 6.9895 6.9895 7.4503 7.4503 8.7162 8.7162 8.7994 8.7994 9.0593 9.0593 9.1089 9.1089 9.4351 9.4351 9.7798 9.7798 9.8531 9.8531 10.2340 10.2340 10.5682 10.5682 10.6206 10.6206 10.6543 10.6543 10.7327 10.7327 11.6522 11.6522 12.4707 12.4707 13.4406 13.4406 16.1108 16.1108 16.9309 16.9309 k = 0.3220 0.3220-0.0000 ( 2848 PWs) bands (ev): -63.2785 -63.2785 -30.2223 -30.2223 -29.9356 -29.9356 -29.9343 -29.9343 -0.7837 -0.7837 5.3287 5.3287 5.4946 5.4946 7.0125 7.0125 7.4138 7.4138 8.7213 8.7213 8.8080 8.8080 9.0344 9.0344 9.0968 9.0968 9.4144 9.4144 9.7995 9.7995 9.8677 9.8677 10.2354 10.2354 10.5742 10.5742 10.6174 10.6174 10.6642 10.6642 10.7380 10.7380 11.6500 11.6500 12.4232 12.4232 13.5593 13.5593 16.0798 16.0798 16.8938 16.8938 k = 0.3136 0.3136-0.0000 ( 2856 PWs) bands (ev): -63.2786 -63.2786 -30.2222 -30.2222 -29.9355 -29.9355 -29.9343 -29.9343 -0.8247 -0.8247 5.3624 5.3624 5.5542 5.5542 7.0365 7.0365 7.3794 7.3794 8.7261 8.7261 8.8156 8.8156 9.0089 9.0089 9.0851 9.0851 9.3934 9.3934 9.8192 9.8192 9.8835 9.8835 10.2357 10.2357 10.5753 10.5753 10.6122 10.6122 10.6778 10.6778 10.7483 10.7483 11.6472 11.6472 12.3745 12.3745 13.6783 13.6783 16.0480 16.0480 16.8555 16.8555 k = 0.3051 0.3051-0.0000 ( 2856 PWs) bands (ev): -63.2786 -63.2786 -30.2222 -30.2222 -29.9355 -29.9355 -29.9343 -29.9343 -0.8661 -0.8661 5.3954 5.3954 5.6162 5.6162 7.0614 7.0614 7.3477 7.3477 8.7307 8.7307 8.8223 8.8223 8.9833 8.9833 9.0738 9.0738 9.3720 9.3720 9.8387 9.8387 9.9003 9.9003 10.2350 10.2350 10.5718 10.5718 10.6081 10.6081 10.6925 10.6925 10.7625 10.7625 11.6438 11.6438 12.3250 12.3250 13.7976 13.7976 16.0156 16.0156 16.8162 16.8162 k = 0.2966 0.2966-0.0000 ( 2856 PWs) bands (ev): -63.2786 -63.2786 -30.2222 -30.2222 -29.9354 -29.9354 -29.9343 -29.9343 -0.9077 -0.9077 5.4275 5.4275 5.6805 5.6805 7.0872 7.0872 7.3191 7.3191 8.7351 8.7351 8.8279 8.8279 8.9577 8.9577 9.0627 9.0627 9.3504 9.3504 9.8582 9.8582 9.9181 9.9181 10.2336 10.2336 10.5650 10.5650 10.6051 10.6051 10.7078 10.7078 10.7794 10.7794 11.6397 11.6397 12.2747 12.2747 13.9166 13.9166 15.9829 15.9829 16.7760 16.7760 k = 0.2881 0.2881-0.0000 ( 2856 PWs) bands (ev): -63.2786 -63.2786 -30.2221 -30.2221 -29.9354 -29.9354 -29.9343 -29.9343 -0.9495 -0.9495 5.4582 5.4582 5.7471 5.7471 7.1139 7.1139 7.2938 7.2938 8.7391 8.7391 8.8323 8.8323 8.9322 8.9322 9.0516 9.0516 9.3286 9.3286 9.8776 9.8776 9.9366 9.9366 10.2318 10.2318 10.5568 10.5568 10.6023 10.6023 10.7235 10.7235 10.7980 10.7980 11.6349 11.6349 12.2237 12.2237 14.0350 14.0350 15.9499 15.9499 16.7352 16.7352 k = 0.2797 0.2797-0.0000 ( 2848 PWs) bands (ev): -63.2786 -63.2786 -30.2221 -30.2221 -29.9353 -29.9353 -29.9343 -29.9343 -0.9913 -0.9913 5.4873 5.4873 5.8160 5.8160 7.1412 7.1412 7.2725 7.2725 8.7428 8.7428 8.8353 8.8353 8.9071 8.9071 9.0405 9.0405 9.3066 9.3066 9.8972 9.8972 9.9556 9.9556 10.2300 10.2300 10.5480 10.5480 10.5993 10.5993 10.7393 10.7393 10.8177 10.8177 11.6291 11.6291 12.1723 12.1723 14.1525 14.1525 15.9169 15.9169 16.6939 16.6939 k = 0.2712 0.2712-0.0000 ( 2848 PWs) bands (ev): -63.2786 -63.2786 -30.2220 -30.2220 -29.9352 -29.9352 -29.9342 -29.9342 -1.0330 -1.0330 5.5144 5.5144 5.8870 5.8870 7.1689 7.1689 7.2557 7.2557 8.7461 8.7461 8.8369 8.8369 8.8824 8.8824 9.0293 9.0293 9.2845 9.2845 9.9167 9.9167 9.9751 9.9751 10.2283 10.2283 10.5390 10.5390 10.5958 10.5958 10.7553 10.7553 10.8380 10.8380 11.6225 11.6225 12.1205 12.1205 14.2688 14.2688 15.8840 15.8840 16.6523 16.6523 k = 0.2627 0.2627-0.0000 ( 2852 PWs) bands (ev): -63.2786 -63.2786 -30.2220 -30.2220 -29.9352 -29.9352 -29.9342 -29.9342 -1.0745 -1.0745 5.5393 5.5393 5.9601 5.9601 7.1956 7.1956 7.2450 7.2450 8.7490 8.7490 8.8363 8.8363 8.8590 8.8590 9.0180 9.0180 9.2623 9.2623 9.9362 9.9362 9.9949 9.9949 10.2269 10.2269 10.5300 10.5300 10.5919 10.5919 10.7712 10.7712 10.8588 10.8588 11.6147 11.6147 12.0685 12.0685 14.3834 14.3834 15.8513 15.8513 16.6108 16.6108 k = 0.2542 0.2542-0.0000 ( 2848 PWs) bands (ev): -63.2786 -63.2786 -30.2220 -30.2220 -29.9351 -29.9351 -29.9342 -29.9342 -1.1157 -1.1157 5.5616 5.5616 6.0352 6.0352 7.2147 7.2147 7.2473 7.2473 8.7512 8.7512 8.8278 8.8278 8.8427 8.8427 9.0065 9.0065 9.2400 9.2400 9.9557 9.9557 10.0148 10.0148 10.2262 10.2262 10.5211 10.5211 10.5875 10.5875 10.7869 10.7869 10.8796 10.8796 11.6058 11.6058 12.0164 12.0164 14.4960 14.4960 15.8193 15.8193 16.5696 16.5696 k = 0.2458 0.2458-0.0000 ( 2848 PWs) bands (ev): -63.2786 -63.2786 -30.2219 -30.2219 -29.9350 -29.9350 -29.9342 -29.9342 -1.1565 -1.1565 5.5813 5.5813 6.1123 6.1123 7.2196 7.2196 7.2695 7.2695 8.7525 8.7525 8.8076 8.8076 8.8378 8.8378 8.9948 8.9948 9.2177 9.2177 9.9751 9.9751 10.0348 10.0348 10.2262 10.2262 10.5124 10.5124 10.5826 10.5826 10.8025 10.8025 10.9005 10.9005 11.5957 11.5957 11.9645 11.9645 14.6061 14.6061 15.7879 15.7879 16.5290 16.5290 k = 0.2373 0.2373-0.0000 ( 2848 PWs) bands (ev): -63.2786 -63.2786 -30.2219 -30.2219 -29.9350 -29.9350 -29.9342 -29.9342 -1.1967 -1.1967 5.5980 5.5980 6.1912 6.1912 7.2227 7.2227 7.2993 7.2993 8.7518 8.7518 8.7870 8.7870 8.8342 8.8342 8.9827 8.9827 9.1955 9.1955 9.9941 9.9941 10.0548 10.0548 10.2269 10.2269 10.5038 10.5038 10.5771 10.5771 10.8177 10.8177 10.9212 10.9212 11.5843 11.5843 11.9127 11.9127 14.7132 14.7132 15.7577 15.7577 16.4893 16.4893 k = 0.2288 0.2288-0.0000 ( 2852 PWs) bands (ev): -63.2786 -63.2786 -30.2219 -30.2219 -29.9349 -29.9349 -29.9342 -29.9342 -1.2364 -1.2364 5.6116 5.6116 6.2718 6.2718 7.2293 7.2293 7.3312 7.3312 8.7455 8.7455 8.7716 8.7716 8.8300 8.8300 8.9704 8.9704 9.1733 9.1733 10.0127 10.0127 10.0747 10.0747 10.2286 10.2286 10.4953 10.4953 10.5711 10.5711 10.8326 10.8326 10.9417 10.9417 11.5714 11.5714 11.8614 11.8614 14.8167 14.8167 15.7292 15.7292 16.4507 16.4507 k = 0.2203 0.2203-0.0000 ( 2853 PWs) bands (ev): -63.2786 -63.2786 -30.2218 -30.2218 -29.9348 -29.9348 -29.9341 -29.9341 -1.2753 -1.2753 5.6222 5.6222 6.3540 6.3540 7.2406 7.2406 7.3643 7.3643 8.7298 8.7298 8.7651 8.7651 8.8251 8.8251 8.9576 8.9576 9.1512 9.1512 10.0308 10.0308 10.0944 10.0944 10.2313 10.2313 10.4870 10.4870 10.5646 10.5646 10.8471 10.8471 10.9620 10.9620 11.5571 11.5571 11.8106 11.8106 14.9157 14.9157 15.7029 15.7029 16.4138 16.4138 k = 0.2119 0.2119-0.0000 ( 2849 PWs) bands (ev): -63.2786 -63.2786 -30.2218 -30.2218 -29.9348 -29.9348 -29.9341 -29.9341 -1.3134 -1.3134 5.6298 5.6298 6.4378 6.4378 7.2566 7.2566 7.3983 7.3983 8.7099 8.7099 8.7625 8.7625 8.8198 8.8198 8.9445 8.9445 9.1292 9.1292 10.0481 10.0481 10.1137 10.1137 10.2348 10.2348 10.4788 10.4788 10.5575 10.5575 10.8612 10.8612 10.9818 10.9818 11.5412 11.5412 11.7604 11.7604 15.0090 15.0090 15.6802 15.6802 16.3787 16.3787 k = 0.2034 0.2034-0.0000 ( 2849 PWs) bands (ev): -63.2786 -63.2786 -30.2217 -30.2217 -29.9347 -29.9347 -29.9341 -29.9341 -1.3506 -1.3506 5.6345 5.6345 6.5229 6.5229 7.2773 7.2773 7.4330 7.4330 8.6893 8.6893 8.7600 8.7600 8.8143 8.8143 8.9308 8.9308 9.1073 9.1073 10.0646 10.0646 10.1326 10.1326 10.2393 10.2393 10.4709 10.4709 10.5498 10.5498 10.8749 10.8749 11.0013 11.0013 11.5237 11.5237 11.7111 11.7111 15.0946 15.0946 15.6629 15.6629 16.3458 16.3458 k = 0.1949 0.1949-0.0000 ( 2849 PWs) bands (ev): -63.2786 -63.2786 -30.2217 -30.2217 -29.9346 -29.9346 -29.9341 -29.9341 -1.3869 -1.3869 5.6365 5.6365 6.6094 6.6094 7.3024 7.3024 7.4685 7.4685 8.6689 8.6689 8.7565 8.7565 8.8089 8.8089 8.9167 8.9167 9.0855 9.0855 10.0801 10.0801 10.1508 10.1508 10.2446 10.2446 10.4632 10.4632 10.5416 10.5416 10.8881 10.8881 11.0202 11.0202 11.5046 11.5046 11.6627 11.6627 15.1693 15.1693 15.6540 15.6540 16.3155 16.3155 k = 0.1864 0.1864-0.0000 ( 2853 PWs) bands (ev): -63.2786 -63.2786 -30.2217 -30.2217 -29.9346 -29.9346 -29.9341 -29.9341 -1.4222 -1.4222 5.6361 5.6361 6.6969 6.6969 7.3318 7.3318 7.5045 7.5045 8.6489 8.6489 8.7515 8.7515 8.8042 8.8042 8.9020 8.9020 9.0639 9.0639 10.0945 10.0945 10.1682 10.1682 10.2507 10.2507 10.4558 10.4558 10.5329 10.5329 10.9008 10.9008 11.0386 11.0386 11.4838 11.4838 11.6155 11.6155 15.2289 15.2289 15.6578 15.6578 16.2881 16.2881 k = 0.1780 0.1780-0.0000 ( 2867 PWs) bands (ev): -63.2786 -63.2786 -30.2217 -30.2217 -29.9346 -29.9346 -29.9341 -29.9341 -1.4563 -1.4563 5.6334 5.6334 6.7854 6.7854 7.3651 7.3651 7.5411 7.5411 8.6296 8.6296 8.7447 8.7447 8.8002 8.8002 8.8867 8.8867 9.0424 9.0424 10.1077 10.1077 10.1846 10.1846 10.2575 10.2575 10.4487 10.4487 10.5237 10.5237 10.9129 10.9129 11.0564 11.0564 11.4615 11.4615 11.5695 11.5695 15.2691 15.2691 15.6784 15.6784 16.2640 16.2640 k = 0.1695 0.1695-0.0000 ( 2871 PWs) bands (ev): -63.2786 -63.2786 -30.2216 -30.2216 -29.9345 -29.9345 -29.9341 -29.9341 -1.4893 -1.4893 5.6288 5.6288 6.8747 6.8747 7.4019 7.4019 7.5783 7.5783 8.6108 8.6108 8.7363 8.7363 8.7970 8.7970 8.8709 8.8709 9.0210 9.0210 10.1196 10.1196 10.1997 10.1997 10.2649 10.2649 10.4419 10.4419 10.5142 10.5142 10.9245 10.9245 11.0736 11.0736 11.4377 11.4377 11.5251 11.5251 15.2889 15.2889 15.7171 15.7171 16.2434 16.2434 k = 0.1610 0.1610-0.0000 ( 2867 PWs) bands (ev): -63.2786 -63.2786 -30.2216 -30.2216 -29.9344 -29.9344 -29.9340 -29.9340 -1.5210 -1.5210 5.6226 5.6226 6.9646 6.9646 7.4418 7.4418 7.6159 7.6159 8.5928 8.5928 8.7264 8.7264 8.7942 8.7942 8.8544 8.8544 8.9997 8.9997 10.1303 10.1303 10.2131 10.2131 10.2728 10.2728 10.4355 10.4355 10.5044 10.5044 10.9356 10.9356 11.0900 11.0900 11.4124 11.4124 11.4822 11.4822 15.2919 15.2919 15.7701 15.7701 16.2267 16.2267 k = 0.1525 0.1525-0.0000 ( 2871 PWs) bands (ev): -63.2786 -63.2786 -30.2216 -30.2216 -29.9344 -29.9344 -29.9340 -29.9340 -1.5515 -1.5515 5.6150 5.6150 7.0550 7.0550 7.4845 7.4845 7.6539 7.6539 8.5756 8.5756 8.7155 8.7155 8.7916 8.7916 8.8375 8.8375 8.9786 8.9786 10.1396 10.1396 10.2245 10.2245 10.2810 10.2810 10.4295 10.4295 10.4945 10.4945 10.9460 10.9460 11.1056 11.1056 11.3860 11.3860 11.4413 11.4413 15.2835 15.2835 15.8320 15.8320 16.2141 16.2141 k = 0.1441 0.1441-0.0000 ( 2869 PWs) bands (ev): -63.2786 -63.2786 -30.2215 -30.2215 -29.9343 -29.9343 -29.9340 -29.9340 -1.5806 -1.5806 5.6065 5.6065 7.1455 7.1455 7.5295 7.5295 7.6923 7.6923 8.5591 8.5591 8.7036 8.7036 8.7887 8.7887 8.8203 8.8203 8.9576 8.9576 10.1476 10.1476 10.2337 10.2337 10.2896 10.2896 10.4239 10.4239 10.4846 10.4846 10.9559 10.9559 11.1203 11.1203 11.3585 11.3585 11.4025 11.4025 15.2683 15.2683 15.8986 15.8986 16.2059 16.2059 k = 0.1356 0.1356-0.0000 ( 2871 PWs) bands (ev): -63.2786 -63.2786 -30.2215 -30.2215 -29.9343 -29.9343 -29.9340 -29.9340 -1.6083 -1.6083 5.5971 5.5971 7.2359 7.2359 7.5765 7.5765 7.7310 7.7310 8.5434 8.5434 8.6911 8.6911 8.7839 8.7839 8.8041 8.8041 8.9367 8.9367 10.1542 10.1542 10.2404 10.2404 10.2983 10.2983 10.4187 10.4187 10.4749 10.4749 10.9651 10.9651 11.1338 11.1338 11.3303 11.3303 11.3661 11.3661 15.2490 15.2490 15.9670 15.9670 16.2024 16.2024 k = 0.1271 0.1271-0.0000 ( 2871 PWs) bands (ev): -63.2786 -63.2786 -30.2214 -30.2214 -29.9342 -29.9342 -29.9340 -29.9340 -1.6346 -1.6346 5.5873 5.5873 7.3260 7.3260 7.6252 7.6252 7.7700 7.7700 8.5286 8.5286 8.6781 8.6781 8.7728 8.7728 8.7931 8.7931 8.9160 8.9160 10.1593 10.1593 10.2445 10.2445 10.3070 10.3070 10.4137 10.4137 10.4654 10.4654 10.9736 10.9736 11.1457 11.1457 11.3020 11.3020 11.3325 11.3325 15.2275 15.2275 16.0353 16.0353 16.2038 16.2038 k = 0.1186 0.1186-0.0000 ( 2873 PWs) bands (ev): -63.2786 -63.2786 -30.2214 -30.2214 -29.9342 -29.9342 -29.9340 -29.9340 -1.6594 -1.6594 5.5772 5.5772 7.4154 7.4154 7.6751 7.6751 7.8092 7.8092 8.5146 8.5146 8.6647 8.6647 8.7549 8.7549 8.7878 8.7878 8.8953 8.8953 10.1629 10.1629 10.2460 10.2460 10.3155 10.3155 10.4089 10.4089 10.4565 10.4565 10.9814 10.9814 11.1555 11.1555 11.2743 11.2743 11.3020 11.3020 15.2051 15.2051 16.1026 16.1026 16.2104 16.2104 k = 0.1102 0.1102-0.0000 ( 2873 PWs) bands (ev): -63.2786 -63.2786 -30.2214 -30.2214 -29.9341 -29.9341 -29.9340 -29.9340 -1.6826 -1.6826 5.5671 5.5671 7.5038 7.5038 7.7259 7.7259 7.8486 7.8486 8.5016 8.5016 8.6509 8.6509 8.7343 8.7343 8.7839 8.7839 8.8749 8.8749 10.1650 10.1650 10.2450 10.2450 10.3236 10.3236 10.4041 10.4041 10.4482 10.4482 10.9884 10.9884 11.1616 11.1616 11.2482 11.2482 11.2757 11.2757 15.1823 15.1823 16.1676 16.1676 16.2226 16.2226 k = 0.1017 0.1017-0.0000 ( 2871 PWs) bands (ev): -63.2787 -63.2787 -30.2214 -30.2214 -29.9341 -29.9341 -29.9339 -29.9339 -1.7043 -1.7043 5.5570 5.5570 7.5907 7.5907 7.7773 7.7773 7.8880 7.8880 8.4894 8.4894 8.6367 8.6367 8.7122 8.7122 8.7802 8.7802 8.8547 8.8547 10.1655 10.1655 10.2416 10.2416 10.3310 10.3310 10.3993 10.3993 10.4406 10.4406 10.9945 10.9945 11.1616 11.1616 11.2244 11.2244 11.2559 11.2559 15.1599 15.1599 16.2255 16.2255 16.2453 16.2453 k = 0.0932 0.0932-0.0000 ( 2875 PWs) bands (ev): -63.2787 -63.2787 -30.2213 -30.2213 -29.9341 -29.9341 -29.9339 -29.9339 -1.7243 -1.7243 5.5472 5.5472 7.6757 7.6757 7.8290 7.8290 7.9276 7.9276 8.4781 8.4781 8.6220 8.6220 8.6889 8.6889 8.7760 8.7760 8.8348 8.8348 10.1646 10.1646 10.2359 10.2359 10.3378 10.3378 10.3943 10.3943 10.4339 10.4339 10.9997 10.9997 11.1539 11.1539 11.2022 11.2022 11.2455 11.2455 15.1381 15.1381 16.2569 16.2569 16.2976 16.2976 k = 0.0847 0.0847-0.0000 ( 2879 PWs) bands (ev): -63.2787 -63.2787 -30.2213 -30.2213 -29.9340 -29.9340 -29.9339 -29.9339 -1.7428 -1.7428 5.5379 5.5379 7.7582 7.7582 7.8807 7.8807 7.9671 7.9671 8.4677 8.4677 8.6068 8.6068 8.6646 8.6646 8.7713 8.7713 8.8154 8.8154 10.1623 10.1623 10.2282 10.2282 10.3436 10.3436 10.3891 10.3891 10.4281 10.4281 11.0037 11.0037 11.1403 11.1403 11.1809 11.1809 11.2438 11.2438 15.1173 15.1173 16.2853 16.2853 16.3557 16.3557 k = 0.0763 0.0763-0.0000 ( 2879 PWs) bands (ev): -63.2787 -63.2787 -30.2213 -30.2213 -29.9340 -29.9340 -29.9339 -29.9339 -1.7595 -1.7595 5.5291 5.5291 7.8376 7.8376 7.9320 7.9320 8.0066 8.0066 8.4583 8.4583 8.5908 8.5908 8.6394 8.6394 8.7658 8.7658 8.7967 8.7967 10.1587 10.1587 10.2185 10.2185 10.3485 10.3485 10.3841 10.3841 10.4233 10.4233 11.0064 11.0064 11.1250 11.1250 11.1609 11.1609 11.2469 11.2469 15.0978 15.0978 16.3183 16.3183 16.4121 16.4121 k = 0.0678 0.0678-0.0000 ( 2879 PWs) bands (ev): -63.2787 -63.2787 -30.2213 -30.2213 -29.9340 -29.9340 -29.9339 -29.9339 -1.7746 -1.7746 5.5210 5.5210 7.9130 7.9130 7.9827 7.9827 8.0462 8.0462 8.4499 8.4499 8.5738 8.5738 8.6132 8.6132 8.7596 8.7596 8.7790 8.7790 10.1542 10.1542 10.2070 10.2070 10.3525 10.3525 10.3792 10.3792 10.4195 10.4195 11.0077 11.0077 11.1108 11.1108 11.1428 11.1428 11.2518 11.2518 15.0797 15.0797 16.3564 16.3564 16.4660 16.4660 k = 0.0593 0.0593-0.0000 ( 2879 PWs) bands (ev): -63.2787 -63.2787 -30.2213 -30.2213 -29.9340 -29.9340 -29.9339 -29.9339 -1.7880 -1.7880 5.5136 5.5136 7.9833 7.9833 8.0325 8.0325 8.0860 8.0860 8.4424 8.4424 8.5556 8.5556 8.5863 8.5863 8.7524 8.7524 8.7625 8.7625 10.1491 10.1491 10.1940 10.1940 10.3555 10.3555 10.3748 10.3748 10.4167 10.4167 11.0073 11.0073 11.0990 11.0990 11.1267 11.1267 11.2573 11.2573 15.0634 15.0634 16.3995 16.3995 16.5172 16.5172 k = 0.0508 0.0508-0.0000 ( 2877 PWs) bands (ev): -63.2787 -63.2787 -30.2213 -30.2213 -29.9339 -29.9339 -29.9339 -29.9339 -1.7996 -1.7996 5.5070 5.5070 8.0473 8.0473 8.0809 8.0809 8.1263 8.1263 8.4359 8.4359 8.5359 8.5359 8.5586 8.5586 8.7441 8.7441 8.7477 8.7477 10.1438 10.1438 10.1801 10.1801 10.3577 10.3577 10.3709 10.3709 10.4147 10.4147 11.0054 11.0054 11.0902 11.0902 11.1129 11.1129 11.2626 11.2626 15.0488 15.0488 16.4476 16.4476 16.5655 16.5655 k = 0.0424 0.0424-0.0000 ( 2877 PWs) bands (ev): -63.2787 -63.2787 -30.2212 -30.2212 -29.9339 -29.9339 -29.9339 -29.9339 -1.8094 -1.8094 5.5014 5.5014 8.1040 8.1040 8.1268 8.1268 8.1675 8.1675 8.4304 8.4304 8.5145 8.5145 8.5305 8.5305 8.7337 8.7337 8.7363 8.7363 10.1386 10.1386 10.1661 10.1661 10.3592 10.3592 10.3677 10.3677 10.4135 10.4135 11.0023 11.0023 11.0841 11.0841 11.1013 11.1013 11.2674 11.2674 15.0363 15.0363 16.5002 16.5002 16.6104 16.6104 k = 0.0339 0.0339-0.0000 ( 2885 PWs) bands (ev): -63.2787 -63.2787 -30.2213 -30.2213 -29.9339 -29.9339 -29.9339 -29.9339 -1.8175 -1.8175 5.4967 5.4967 8.1531 8.1531 8.1686 8.1686 8.2090 8.2090 8.4258 8.4258 8.4917 8.4917 8.5022 8.5022 8.7230 8.7230 8.7270 8.7270 10.1338 10.1338 10.1527 10.1527 10.3601 10.3601 10.3652 10.3652 10.4127 10.4127 10.9986 10.9986 11.0802 11.0802 11.0919 11.0919 11.2715 11.2715 15.0259 15.0259 16.5566 16.5566 16.6516 16.6516 k = 0.0254 0.0254-0.0000 ( 2881 PWs) bands (ev): -63.2787 -63.2787 -30.2212 -30.2212 -29.9339 -29.9339 -29.9339 -29.9339 -1.8238 -1.8238 5.4930 5.4930 8.1954 8.1954 8.2052 8.2052 8.2485 8.2485 8.4222 8.4222 8.4681 8.4681 8.4743 8.4743 8.7144 8.7144 8.7181 8.7181 10.1298 10.1298 10.1411 10.1411 10.3606 10.3606 10.3633 10.3633 10.4124 10.4124 10.9951 10.9951 11.0779 11.0779 11.0848 11.0848 11.2748 11.2748 15.0177 15.0177 16.6155 16.6155 16.6879 16.6879 k = 0.0169 0.0169-0.0000 ( 2897 PWs) bands (ev): -63.2787 -63.2787 -30.2213 -30.2213 -29.9339 -29.9339 -29.9339 -29.9339 -1.8283 -1.8283 5.4903 5.4903 8.2301 8.2301 8.2353 8.2353 8.2825 8.2825 8.4195 8.4195 8.4456 8.4456 8.4476 8.4476 8.7081 8.7081 8.7104 8.7104 10.1267 10.1267 10.1319 10.1319 10.3608 10.3608 10.3620 10.3620 10.4122 10.4122 10.9923 10.9923 11.0766 11.0766 11.0797 11.0797 11.2772 11.2772 15.0118 15.0118 16.6737 16.6737 16.7175 16.7175 k = 0.0085 0.0085-0.0000 ( 2897 PWs) bands (ev): -63.2787 -63.2787 -30.2213 -30.2213 -29.9339 -29.9339 -29.9339 -29.9339 -1.8310 -1.8310 5.4887 5.4887 8.2548 8.2548 8.2564 8.2564 8.3081 8.3081 8.4172 8.4172 8.4253 8.4253 8.4283 8.4283 8.7044 8.7044 8.7050 8.7050 10.1248 10.1248 10.1262 10.1262 10.3610 10.3610 10.3612 10.3612 10.4122 10.4122 10.9905 10.9905 11.0759 11.0759 11.0768 11.0768 11.2786 11.2786 15.0082 15.0082 16.7231 16.7231 16.7375 16.7375 k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -63.2787 -63.2787 -30.2213 -30.2213 -29.9339 -29.9339 -29.9339 -29.9339 -1.8319 -1.8319 5.4882 5.4882 8.2641 8.2641 8.2641 8.2641 8.3187 8.3187 8.4154 8.4154 8.4154 8.4154 8.4225 8.4225 8.7031 8.7031 8.7031 8.7031 10.1242 10.1242 10.1242 10.1242 10.3610 10.3610 10.3610 10.3610 10.4121 10.4121 10.9898 10.9898 11.0758 11.0758 11.0758 11.0758 11.2791 11.2791 15.0070 15.0070 16.7448 16.7448 16.7448 16.7448 k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -63.2787 -63.2787 -30.2213 -30.2213 -29.9339 -29.9339 -29.9339 -29.9339 -1.8319 -1.8319 5.4882 5.4882 8.2641 8.2641 8.2641 8.2641 8.3187 8.3187 8.4154 8.4154 8.4154 8.4154 8.4225 8.4225 8.7031 8.7031 8.7031 8.7031 10.1242 10.1242 10.1242 10.1242 10.3610 10.3610 10.3610 10.3610 10.4121 10.4121 10.9898 10.9898 11.0758 11.0758 11.0758 11.0758 11.2791 11.2791 15.0070 15.0070 16.7448 16.7448 16.7448 16.7448 k = 0.0069 0.0069 0.0069 ( 2897 PWs) bands (ev): -63.2787 -63.2787 -30.2213 -30.2213 -29.9339 -29.9339 -29.9339 -29.9339 -1.8310 -1.8310 5.4887 5.4887 8.2547 8.2547 8.2563 8.2563 8.3080 8.3080 8.4184 8.4184 8.4230 8.4230 8.4296 8.4296 8.7047 8.7047 8.7047 8.7047 10.1253 10.1253 10.1257 10.1257 10.3610 10.3610 10.3612 10.3612 10.4122 10.4122 10.9905 10.9905 11.0759 11.0759 11.0768 11.0768 11.2786 11.2786 15.0082 15.0082 16.7286 16.7286 16.7316 16.7316 k = 0.0139 0.0139 0.0139 ( 2897 PWs) bands (ev): -63.2787 -63.2787 -30.2213 -30.2213 -29.9339 -29.9339 -29.9339 -29.9339 -1.8283 -1.8283 5.4903 5.4903 8.2303 8.2303 8.2348 8.2348 8.2825 8.2825 8.4260 8.4260 8.4321 8.4321 8.4546 8.4546 8.7093 8.7093 8.7094 8.7094 10.1287 10.1287 10.1301 10.1301 10.3609 10.3609 10.3619 10.3619 10.4122 10.4122 10.9923 10.9923 11.0765 11.0765 11.0799 11.0799 11.2771 11.2771 15.0118 15.0118 16.6901 16.6901 16.6984 16.6984 k = 0.0208 0.0208 0.0208 ( 2891 PWs) bands (ev): -63.2787 -63.2787 -30.2213 -30.2213 -29.9339 -29.9339 -29.9339 -29.9339 -1.8237 -1.8237 5.4930 5.4930 8.1973 8.1973 8.2026 8.2026 8.2484 8.2484 8.4357 8.4357 8.4421 8.4421 8.4863 8.4863 8.7165 8.7165 8.7165 8.7165 10.1340 10.1340 10.1370 10.1370 10.3607 10.3607 10.3631 10.3631 10.4124 10.4124 10.9951 10.9951 11.0777 11.0777 11.0852 11.0852 11.2748 11.2748 15.0178 15.0178 16.6432 16.6432 16.6556 16.6556 k = 0.0278 0.0278 0.0278 ( 2885 PWs) bands (ev): -63.2787 -63.2787 -30.2213 -30.2213 -29.9339 -29.9339 -29.9339 -29.9339 -1.8174 -1.8174 5.4968 5.4968 8.1594 8.1594 8.1623 8.1623 8.2082 8.2082 8.4460 8.4460 8.4524 8.4524 8.5200 8.5200 8.7255 8.7255 8.7255 8.7255 10.1407 10.1407 10.1462 10.1462 10.3604 10.3604 10.3648 10.3648 10.4128 10.4128 10.9984 10.9984 11.0801 11.0801 11.0926 11.0926 11.2715 11.2715 15.0261 15.0261 16.5944 16.5944 16.6097 16.6097 k = 0.0347 0.0347 0.0347 ( 2879 PWs) bands (ev): -63.2787 -63.2787 -30.2212 -30.2212 -29.9339 -29.9339 -29.9339 -29.9339 -1.8092 -1.8092 5.5016 5.5016 8.1156 8.1156 8.1181 8.1181 8.1636 8.1636 8.4562 8.4562 8.4624 8.4624 8.5541 8.5541 8.7358 8.7358 8.7359 8.7359 10.1483 10.1483 10.1568 10.1568 10.3597 10.3597 10.3671 10.3671 10.4136 10.4136 11.0014 11.0014 11.0845 11.0845 11.1024 11.1024 11.2674 11.2674 15.0366 15.0366 16.5465 16.5465 16.5637 16.5637 k = 0.0417 0.0417 0.0417 ( 2879 PWs) bands (ev): -63.2787 -63.2787 -30.2213 -30.2213 -29.9339 -29.9339 -29.9339 -29.9339 -1.7993 -1.7993 5.5075 5.5075 8.0635 8.0635 8.0735 8.0735 8.1160 8.1160 8.4663 8.4663 8.4724 8.4724 8.5880 8.5880 8.7468 8.7468 8.7470 8.7470 10.1562 10.1562 10.1684 10.1684 10.3586 10.3586 10.3699 10.3699 10.4149 10.4149 11.0033 11.0033 11.0918 11.0918 11.1146 11.1146 11.2626 11.2626 15.0493 15.0493 16.5006 16.5006 16.5191 16.5191 k = 0.0486 0.0486 0.0486 ( 2873 PWs) bands (ev): -63.2787 -63.2787 -30.2213 -30.2213 -29.9339 -29.9339 -29.9339 -29.9339 -1.7876 -1.7876 5.5143 5.5143 8.0069 8.0069 8.0245 8.0245 8.0680 8.0680 8.4765 8.4765 8.4824 8.4824 8.6213 8.6213 8.7581 8.7581 8.7586 8.7586 10.1638 10.1638 10.1802 10.1802 10.3569 10.3569 10.3733 10.3733 10.4167 10.4167 11.0033 11.0033 11.1027 11.1027 11.1293 11.1293 11.2572 11.2572 15.0640 15.0640 16.4574 16.4574 16.4767 16.4767 k = 0.0556 0.0556 0.0556 ( 2870 PWs) bands (ev): -63.2787 -63.2787 -30.2213 -30.2213 -29.9339 -29.9339 -29.9339 -29.9339 -1.7741 -1.7741 5.5222 5.5222 7.9464 7.9464 7.9698 7.9698 8.0213 8.0213 8.4868 8.4868 8.4927 8.4927 8.6535 8.6535 8.7697 8.7697 8.7703 8.7703 10.1705 10.1705 10.1915 10.1915 10.3545 10.3545 10.3773 10.3773 10.4192 10.4192 11.0009 11.0009 11.1177 11.1177 11.1466 11.1466 11.2513 11.2513 15.0805 15.0805 16.4170 16.4170 16.4368 16.4368 k = 0.0625 0.0625 0.0625 ( 2870 PWs) bands (ev): -63.2787 -63.2787 -30.2213 -30.2213 -29.9339 -29.9339 -29.9339 -29.9339 -1.7588 -1.7588 5.5310 5.5310 7.8827 7.8827 7.9099 7.9099 7.9766 7.9766 8.4974 8.4974 8.5034 8.5034 8.6845 8.6845 8.7814 8.7814 8.7820 8.7820 10.1760 10.1760 10.2019 10.2019 10.3515 10.3515 10.3817 10.3817 10.4222 10.4222 10.9962 10.9962 11.1366 11.1366 11.1665 11.1665 11.2451 11.2451 15.0987 15.0987 16.3794 16.3794 16.3996 16.3996 k = 0.0694 0.0694 0.0694 ( 2858 PWs) bands (ev): -63.2786 -63.2786 -30.2213 -30.2213 -29.9340 -29.9340 -29.9339 -29.9339 -1.7418 -1.7418 5.5408 5.5408 7.8162 7.8162 7.8457 7.8457 7.9334 7.9334 8.5085 8.5085 8.5147 8.5147 8.7140 8.7140 8.7933 8.7933 8.7937 8.7937 10.1799 10.1799 10.2109 10.2109 10.3477 10.3477 10.3866 10.3866 10.4255 10.4255 10.9892 10.9892 11.1590 11.1590 11.1891 11.1891 11.2387 11.2387 15.1183 15.1183 16.3448 16.3448 16.3650 16.3650 k = 0.0764 0.0764 0.0764 ( 2861 PWs) bands (ev): -63.2786 -63.2786 -30.2213 -30.2213 -29.9340 -29.9340 -29.9340 -29.9340 -1.7231 -1.7231 5.5514 5.5514 7.7474 7.7474 7.7783 7.7783 7.8911 7.8911 8.5201 8.5201 8.5267 8.5267 8.7417 8.7417 8.8053 8.8053 8.8056 8.8056 10.1821 10.1821 10.2183 10.2183 10.3434 10.3434 10.3916 10.3916 10.4290 10.4290 10.9802 10.9802 11.1844 11.1844 11.2141 11.2141 11.2325 11.2325 15.1390 15.1390 16.3128 16.3128 16.3329 16.3329 k = 0.0833 0.0833 0.0833 ( 2860 PWs) bands (ev): -63.2786 -63.2786 -30.2213 -30.2213 -29.9340 -29.9340 -29.9340 -29.9340 -1.7026 -1.7026 5.5628 5.5628 7.6765 7.6765 7.7085 7.7085 7.8496 7.8496 8.5323 8.5323 8.5393 8.5393 8.7671 8.7671 8.8169 8.8169 8.8188 8.8188 10.1826 10.1826 10.2239 10.2239 10.3384 10.3384 10.3967 10.3967 10.4325 10.4325 10.9692 10.9692 11.2104 11.2104 11.2286 11.2286 11.2415 11.2415 15.1605 15.1605 16.2834 16.2834 16.3032 16.3032 k = 0.0903 0.0903 0.0903 ( 2860 PWs) bands (ev): -63.2786 -63.2786 -30.2214 -30.2214 -29.9340 -29.9340 -29.9340 -29.9340 -1.6805 -1.6805 5.5750 5.5750 7.6041 7.6041 7.6367 7.6367 7.8088 7.8088 8.5452 8.5452 8.5527 8.5527 8.7896 8.7896 8.8284 8.8284 8.8333 8.8333 10.1814 10.1814 10.2278 10.2278 10.3329 10.3329 10.4018 10.4018 10.4358 10.4358 10.9564 10.9564 11.2160 11.2160 11.2475 11.2475 11.2710 11.2710 15.1823 15.1823 16.2565 16.2565 16.2758 16.2758 k = 0.0972 0.0972 0.0972 ( 2854 PWs) bands (ev): -63.2786 -63.2786 -30.2214 -30.2214 -29.9341 -29.9341 -29.9340 -29.9340 -1.6568 -1.6568 5.5879 5.5879 7.5303 7.5303 7.5633 7.5633 7.7688 7.7688 8.5587 8.5587 8.5668 8.5668 8.8087 8.8087 8.8400 8.8400 8.8495 8.8495 10.1785 10.1785 10.2298 10.2298 10.3269 10.3269 10.4065 10.4065 10.4388 10.4388 10.9418 10.9418 11.2107 11.2107 11.2795 11.2795 11.3023 11.3023 15.2039 15.2039 16.2316 16.2316 16.2503 16.2503 k = 0.1042 0.1042 0.1042 ( 2854 PWs) bands (ev): -63.2786 -63.2786 -30.2214 -30.2214 -29.9341 -29.9341 -29.9341 -29.9341 -1.6314 -1.6314 5.6015 5.6015 7.4555 7.4555 7.4888 7.4888 7.7296 7.7296 8.5730 8.5730 8.5817 8.5817 8.8247 8.8247 8.8516 8.8516 8.8672 8.8672 10.1742 10.1742 10.2302 10.2302 10.3204 10.3204 10.4110 10.4110 10.4415 10.4415 10.9255 10.9255 11.2048 11.2048 11.3137 11.3137 11.3351 11.3351 15.2246 15.2246 16.2085 16.2085 16.2264 16.2264 k = 0.1111 0.1111 0.1111 ( 2854 PWs) bands (ev): -63.2786 -63.2786 -30.2214 -30.2214 -29.9341 -29.9341 -29.9341 -29.9341 -1.6044 -1.6044 5.6155 5.6155 7.3799 7.3799 7.4134 7.4134 7.6913 7.6913 8.5879 8.5879 8.5974 8.5974 8.8386 8.8386 8.8634 8.8634 8.8855 8.8855 10.1684 10.1684 10.2289 10.2289 10.3135 10.3135 10.4152 10.4152 10.4439 10.4439 10.9076 10.9076 11.1991 11.1991 11.3493 11.3493 11.3692 11.3692 15.2439 15.2439 16.1869 16.1869 16.2038 16.2038 k = 0.1181 0.1181 0.1181 ( 2854 PWs) bands (ev): -63.2786 -63.2786 -30.2215 -30.2215 -29.9342 -29.9342 -29.9341 -29.9341 -1.5758 -1.5758 5.6300 5.6300 7.3038 7.3038 7.3373 7.3373 7.6540 7.6540 8.6035 8.6035 8.6139 8.6139 8.8512 8.8512 8.8753 8.8753 8.9032 8.9032 10.1615 10.1615 10.2261 10.2261 10.3062 10.3062 10.4190 10.4190 10.4460 10.4460 10.8881 10.8881 11.1936 11.1936 11.3856 11.3856 11.4041 11.4041 15.2609 15.2609 16.1663 16.1663 16.1820 16.1820 k = 0.1250 0.1250 0.1250 ( 2854 PWs) bands (ev): -63.2786 -63.2786 -30.2215 -30.2215 -29.9342 -29.9342 -29.9342 -29.9342 -1.5457 -1.5457 5.6448 5.6448 7.2273 7.2273 7.2608 7.2608 7.6178 7.6178 8.6199 8.6199 8.6312 8.6312 8.8630 8.8630 8.8875 8.8875 8.9200 8.9200 10.1534 10.1534 10.2217 10.2217 10.2985 10.2985 10.4227 10.4227 10.4478 10.4478 10.8672 10.8672 11.1884 11.1884 11.4222 11.4222 11.4394 11.4394 15.2749 15.2749 16.1462 16.1462 16.1606 16.1606 k = 0.1319 0.1319 0.1319 ( 2854 PWs) bands (ev): -63.2786 -63.2786 -30.2216 -30.2216 -29.9343 -29.9343 -29.9342 -29.9342 -1.5140 -1.5140 5.6598 5.6598 7.1506 7.1506 7.1841 7.1841 7.5830 7.5830 8.6368 8.6368 8.6493 8.6493 8.8745 8.8745 8.8999 8.8999 8.9354 8.9354 10.1443 10.1443 10.2160 10.2160 10.2904 10.2904 10.4262 10.4262 10.4496 10.4496 10.8450 10.8450 11.1835 11.1835 11.4589 11.4589 11.4750 11.4750 15.2851 15.2851 16.1262 16.1262 16.1391 16.1391 k = 0.1389 0.1389 0.1389 ( 2854 PWs) bands (ev): -63.2786 -63.2786 -30.2216 -30.2216 -29.9343 -29.9343 -29.9342 -29.9342 -1.4810 -1.4810 5.6748 5.6748 7.0739 7.0739 7.1073 7.1073 7.5496 7.5496 8.6545 8.6545 8.6680 8.6680 8.8858 8.8858 8.9126 8.9126 8.9492 8.9492 10.1345 10.1345 10.2090 10.2090 10.2819 10.2819 10.4297 10.4297 10.4512 10.4512 10.8216 10.8216 11.1789 11.1789 11.4953 11.4953 11.5104 11.5104 15.2908 15.2908 16.1057 16.1057 16.1168 16.1168 k = 0.1458 0.1458 0.1458 ( 2848 PWs) bands (ev): -63.2786 -63.2786 -30.2216 -30.2216 -29.9343 -29.9343 -29.9343 -29.9343 -1.4464 -1.4464 5.6897 5.6897 6.9974 6.9974 7.0306 7.0306 7.5178 7.5178 8.6728 8.6728 8.6875 8.6875 8.8969 8.8969 8.9257 8.9257 8.9613 8.9613 10.1239 10.1239 10.2006 10.2006 10.2731 10.2731 10.4333 10.4333 10.4529 10.4529 10.7971 10.7971 11.1746 11.1746 11.5311 11.5311 11.5454 11.5454 15.2914 15.2914 16.0840 16.0840 16.0932 16.0932 k = 0.1528 0.1528 0.1528 ( 2848 PWs) bands (ev): -63.2786 -63.2786 -30.2217 -30.2217 -29.9344 -29.9344 -29.9343 -29.9343 -1.4105 -1.4105 5.7043 5.7043 6.9211 6.9211 6.9542 6.9542 7.4878 7.4878 8.6917 8.6917 8.7077 8.7077 8.9079 8.9079 8.9391 8.9391 8.9719 8.9719 10.1127 10.1127 10.1911 10.1911 10.2641 10.2641 10.4371 10.4371 10.4546 10.4546 10.7716 10.7716 11.1704 11.1704 11.5661 11.5661 11.5798 11.5798 15.2864 15.2864 16.0605 16.0605 16.0676 16.0676 k = 0.1597 0.1597 0.1597 ( 2848 PWs) bands (ev): -63.2786 -63.2786 -30.2217 -30.2217 -29.9344 -29.9344 -29.9343 -29.9343 -1.3732 -1.3732 5.7183 5.7183 6.8453 6.8453 6.8782 6.8782 7.4598 7.4598 8.7111 8.7111 8.7285 8.7285 8.9188 8.9188 8.9529 8.9529 8.9808 8.9808 10.1011 10.1011 10.1805 10.1805 10.2548 10.2548 10.4410 10.4410 10.4565 10.4565 10.7453 10.7453 11.1665 11.1665 11.6001 11.6001 11.6134 11.6134 15.2760 15.2760 16.0345 16.0345 16.0392 16.0392 k = 0.1667 0.1667 0.1667 ( 2857 PWs) bands (ev): -63.2786 -63.2786 -30.2218 -30.2218 -29.9345 -29.9345 -29.9344 -29.9344 -1.3346 -1.3346 5.7316 5.7316 6.7700 6.7700 6.8026 6.8026 7.4340 7.4340 8.7311 8.7311 8.7499 8.7499 8.9293 8.9293 8.9671 8.9671 8.9884 8.9884 10.0891 10.0891 10.1688 10.1688 10.2454 10.2454 10.4453 10.4453 10.4584 10.4584 10.7182 10.7182 11.1628 11.1628 11.6329 11.6329 11.6459 11.6459 15.2600 15.2600 16.0053 16.0053 16.0075 16.0075 k = 0.1736 0.1736 0.1736 ( 2848 PWs) bands (ev): -63.2786 -63.2786 -30.2218 -30.2218 -29.9345 -29.9345 -29.9344 -29.9344 -1.2948 -1.2948 5.7439 5.7439 6.6953 6.6953 6.7277 6.7277 7.4107 7.4107 8.7517 8.7517 8.7718 8.7718 8.9392 8.9392 8.9818 8.9818 8.9949 8.9949 10.0767 10.0767 10.1562 10.1562 10.2360 10.2360 10.4498 10.4498 10.4604 10.4604 10.6907 10.6907 11.1593 11.1593 11.6645 11.6645 11.6773 11.6773 15.2390 15.2390 15.9718 15.9718 15.9723 15.9723 k = 0.1806 0.1806 0.1806 ( 2848 PWs) bands (ev): -63.2786 -63.2786 -30.2218 -30.2218 -29.9345 -29.9345 -29.9345 -29.9345 -1.2537 -1.2537 5.7550 5.7550 6.6213 6.6213 6.6534 6.6534 7.3901 7.3901 8.7727 8.7727 8.7940 8.7940 8.9482 8.9482 8.9969 8.9969 9.0009 9.0009 10.0641 10.0641 10.1428 10.1428 10.2266 10.2266 10.4547 10.4547 10.4624 10.4624 10.6628 10.6628 11.1559 11.1559 11.6946 11.6946 11.7073 11.7073 15.2134 15.2134 15.9314 15.9314 15.9347 15.9347 k = 0.1875 0.1875 0.1875 ( 2848 PWs) bands (ev): -63.2786 -63.2786 -30.2219 -30.2219 -29.9346 -29.9346 -29.9345 -29.9345 -1.2115 -1.2115 5.7646 5.7646 6.5482 6.5482 6.5800 6.5800 7.3724 7.3724 8.7942 8.7942 8.8165 8.8165 8.9557 8.9557 9.0071 9.0071 9.0125 9.0125 10.0514 10.0514 10.1287 10.1287 10.2173 10.2173 10.4600 10.4600 10.4642 10.4642 10.6349 10.6349 11.1527 11.1527 11.7233 11.7233 11.7360 11.7360 15.1839 15.1839 15.8859 15.8859 15.8922 15.8922 k = 0.1944 0.1944 0.1944 ( 2854 PWs) bands (ev): -63.2786 -63.2786 -30.2219 -30.2219 -29.9347 -29.9347 -29.9345 -29.9345 -1.1681 -1.1681 5.7724 5.7724 6.4759 6.4759 6.5074 6.5074 7.3579 7.3579 8.8160 8.8160 8.8389 8.8389 8.9611 8.9611 9.0144 9.0144 9.0287 9.0287 10.0385 10.0385 10.1140 10.1140 10.2082 10.2082 10.4656 10.4656 10.4656 10.4656 10.6073 10.6073 11.1496 11.1496 11.7504 11.7504 11.7632 11.7632 15.1509 15.1509 15.8348 15.8348 15.8442 15.8442 k = 0.2014 0.2014 0.2014 ( 2845 PWs) bands (ev): -63.2786 -63.2786 -30.2219 -30.2219 -29.9347 -29.9347 -29.9346 -29.9346 -1.1237 -1.1237 5.7781 5.7781 6.4046 6.4046 6.4358 6.4358 7.3468 7.3468 8.8382 8.8382 8.8605 8.8605 8.9645 8.9645 9.0234 9.0234 9.0454 9.0454 10.0255 10.0255 10.0988 10.0988 10.1995 10.1995 10.4659 10.4659 10.4716 10.4716 10.5809 10.5809 11.1466 11.1466 11.7759 11.7759 11.7889 11.7889 15.1151 15.1151 15.7780 15.7780 15.7904 15.7904 k = 0.2083 0.2083 0.2083 ( 2845 PWs) bands (ev): -63.2786 -63.2786 -30.2220 -30.2220 -29.9347 -29.9347 -29.9346 -29.9346 -1.0783 -1.0783 5.7817 5.7817 6.3343 6.3343 6.3652 6.3652 7.3392 7.3392 8.8608 8.8608 8.8804 8.8804 8.9672 8.9672 9.0342 9.0342 9.0627 9.0627 10.0124 10.0124 10.0831 10.0831 10.1911 10.1911 10.4637 10.4637 10.4780 10.4780 10.5570 10.5570 11.1437 11.1437 11.7998 11.7998 11.8130 11.8130 15.0771 15.0771 15.7151 15.7151 15.7307 15.7307 k = 0.2153 0.2153 0.2153 ( 2845 PWs) bands (ev): -63.2786 -63.2786 -30.2220 -30.2220 -29.9348 -29.9348 -29.9347 -29.9347 -1.0320 -1.0320 5.7827 5.7827 6.2651 6.2651 6.2957 6.2957 7.3355 7.3355 8.8835 8.8835 8.8961 8.8961 8.9717 8.9717 9.0465 9.0465 9.0806 9.0806 9.9994 9.9994 10.0671 10.0671 10.1832 10.1832 10.4565 10.4565 10.4847 10.4847 10.5382 10.5382 11.1409 11.1409 11.8220 11.8220 11.8355 11.8355 15.0373 15.0373 15.6464 15.6464 15.6650 15.6650 k = 0.2222 0.2222 0.2222 ( 2839 PWs) bands (ev): -63.2786 -63.2786 -30.2221 -30.2221 -29.9348 -29.9348 -29.9347 -29.9347 -0.9847 -0.9847 5.7810 5.7810 6.1971 6.1971 6.2274 6.2274 7.3356 7.3356 8.9048 8.9048 8.9065 8.9065 8.9812 8.9812 9.0601 9.0601 9.0992 9.0992 9.9863 9.9863 10.0509 10.0509 10.1759 10.1759 10.4420 10.4420 10.4918 10.4918 10.5269 10.5269 11.1382 11.1382 11.8426 11.8426 11.8563 11.8563 14.9961 14.9961 15.5719 15.5719 15.5936 15.5936 k = 0.2292 0.2292 0.2292 ( 2836 PWs) bands (ev): -63.2785 -63.2785 -30.2221 -30.2221 -29.9348 -29.9348 -29.9347 -29.9347 -0.9366 -0.9366 5.7766 5.7766 6.1303 6.1303 6.1603 6.1603 7.3398 7.3398 8.9055 8.9055 8.9297 8.9297 8.9967 8.9967 9.0752 9.0752 9.1184 9.1184 9.9732 9.9732 10.0345 10.0345 10.1691 10.1691 10.4208 10.4208 10.4991 10.4991 10.5228 10.5228 11.1355 11.1355 11.8615 11.8615 11.8755 11.8755 14.9539 14.9539 15.4920 15.4920 15.5165 15.5165 k = 0.2361 0.2361 0.2361 ( 2836 PWs) bands (ev): -63.2785 -63.2785 -30.2221 -30.2221 -29.9349 -29.9349 -29.9348 -29.9348 -0.8878 -0.8878 5.7691 5.7691 6.0647 6.0647 6.0944 6.0944 7.3479 7.3479 8.9006 8.9006 8.9529 8.9529 9.0162 9.0162 9.0916 9.0916 9.1382 9.1382 9.9603 9.9603 10.0181 10.0181 10.1630 10.1630 10.3953 10.3953 10.5069 10.5069 10.5232 10.5232 11.1330 11.1330 11.8787 11.8787 11.8931 11.8931 14.9109 14.9109 15.4071 15.4071 15.4344 15.4344 k = 0.2431 0.2431 0.2431 ( 2848 PWs) bands (ev): -63.2785 -63.2785 -30.2222 -30.2222 -29.9350 -29.9350 -29.9348 -29.9348 -0.8383 -0.8383 5.7587 5.7587 6.0004 6.0004 6.0299 6.0299 7.3600 7.3600 8.8922 8.8922 8.9762 8.9762 9.0373 9.0373 9.1098 9.1098 9.1588 9.1588 9.9474 9.9474 10.0017 10.0017 10.1575 10.1575 10.3678 10.3678 10.5148 10.5148 10.5260 10.5260 11.1305 11.1305 11.8942 11.8942 11.9089 11.9089 14.8673 14.8673 15.3177 15.3177 15.3475 15.3475 k = 0.2500 0.2500 0.2500 ( 2848 PWs) bands (ev): -63.2785 -63.2785 -30.2223 -30.2223 -29.9350 -29.9350 -29.9349 -29.9349 -0.7881 -0.7881 5.7453 5.7453 5.9375 5.9375 5.9667 5.9667 7.3759 7.3759 8.8818 8.8818 8.9994 8.9994 9.0584 9.0584 9.1300 9.1300 9.1801 9.1801 9.9347 9.9347 9.9854 9.9854 10.1527 10.1527 10.3394 10.3394 10.5231 10.5231 10.5303 10.5303 11.1280 11.1280 11.9081 11.9081 11.9231 11.9231 14.8233 14.8233 15.2244 15.2244 15.2567 15.2567 k = 0.2569 0.2569 0.2569 ( 2848 PWs) bands (ev): -63.2785 -63.2785 -30.2223 -30.2223 -29.9351 -29.9351 -29.9349 -29.9349 -0.7374 -0.7374 5.7290 5.7290 5.8760 5.8760 5.9050 5.9050 7.3956 7.3956 8.8702 8.8702 9.0225 9.0225 9.0786 9.0786 9.1524 9.1524 9.2022 9.2022 9.9222 9.9222 9.9693 9.9693 10.1486 10.1486 10.3105 10.3105 10.5316 10.5316 10.5356 10.5356 11.1256 11.1256 11.9202 11.9202 11.9356 11.9356 14.7790 14.7790 15.1278 15.1278 15.1623 15.1623 k = 0.2639 0.2639 0.2639 ( 2845 PWs) bands (ev): -63.2785 -63.2785 -30.2223 -30.2223 -29.9351 -29.9351 -29.9350 -29.9350 -0.6862 -0.6862 5.7098 5.7098 5.8158 5.8158 5.8449 5.8449 7.4186 7.4186 8.8581 8.8581 9.0456 9.0456 9.0975 9.0975 9.1772 9.1772 9.2250 9.2250 9.9099 9.9099 9.9535 9.9535 10.1451 10.1451 10.2818 10.2818 10.5403 10.5403 10.5415 10.5415 11.1233 11.1233 11.9307 11.9307 11.9464 11.9464 14.7345 14.7345 15.0285 15.0285 15.0650 15.0650 k = 0.2708 0.2708 0.2708 ( 2833 PWs) bands (ev): -63.2785 -63.2785 -30.2223 -30.2223 -29.9351 -29.9351 -29.9350 -29.9350 -0.6347 -0.6347 5.6877 5.6877 5.7572 5.7572 5.7864 5.7864 7.4447 7.4447 8.8459 8.8459 9.0684 9.0684 9.1153 9.1153 9.2040 9.2040 9.2486 9.2486 9.8980 9.8980 9.9380 9.9380 10.1421 10.1421 10.2533 10.2533 10.5478 10.5478 10.5493 10.5493 11.1210 11.1210 11.9395 11.9395 11.9554 11.9554 14.6897 14.6897 14.9271 14.9271 14.9655 14.9655 k = 0.2778 0.2778 0.2778 ( 2842 PWs) bands (ev): -63.2785 -63.2785 -30.2224 -30.2224 -29.9352 -29.9352 -29.9351 -29.9351 -0.5828 -0.5828 5.6627 5.6627 5.7000 5.7000 5.7298 5.7298 7.4737 7.4737 8.8339 8.8339 9.0909 9.0909 9.1319 9.1319 9.2326 9.2326 9.2729 9.2729 9.8865 9.8865 9.9231 9.9231 10.1394 10.1394 10.2255 10.2255 10.5546 10.5546 10.5583 10.5583 11.1188 11.1188 11.9465 11.9465 11.9627 11.9627 14.6446 14.6446 14.8242 14.8242 14.8643 14.8643 k = 0.2847 0.2847 0.2847 ( 2842 PWs) bands (ev): -63.2785 -63.2785 -30.2224 -30.2224 -29.9352 -29.9352 -29.9351 -29.9351 -0.5306 -0.5306 5.6342 5.6342 5.6443 5.6443 5.6761 5.6761 7.5049 7.5049 8.8227 8.8227 9.1131 9.1131 9.1477 9.1477 9.2625 9.2625 9.2979 9.2979 9.8756 9.8756 9.9088 9.9088 10.1364 10.1364 10.1991 10.1991 10.5616 10.5616 10.5675 10.5675 11.1167 11.1167 11.9517 11.9517 11.9683 11.9683 14.5993 14.5993 14.7203 14.7203 14.7621 14.7621 k = 0.2917 0.2917 0.2917 ( 2842 PWs) bands (ev): -63.2785 -63.2785 -30.2225 -30.2225 -29.9352 -29.9352 -29.9351 -29.9351 -0.4784 -0.4784 5.5902 5.5902 5.5996 5.5996 5.6278 5.6278 7.5381 7.5381 8.8125 8.8125 9.1350 9.1350 9.1628 9.1628 9.2935 9.2935 9.3235 9.3235 9.8652 9.8652 9.8952 9.8952 10.1314 10.1314 10.1761 10.1761 10.5688 10.5688 10.5769 10.5769 11.1146 11.1146 11.9552 11.9552 11.9719 11.9719 14.5533 14.5533 14.6161 14.6161 14.6595 14.6595 k = 0.2986 0.2986 0.2986 ( 2836 PWs) bands (ev): -63.2785 -63.2785 -30.2225 -30.2225 -29.9353 -29.9353 -29.9352 -29.9352 -0.4260 -0.4260 5.5377 5.5377 5.5557 5.5557 5.5885 5.5885 7.5728 7.5728 8.8039 8.8039 9.1564 9.1564 9.1772 9.1772 9.3254 9.3254 9.3498 9.3498 9.8556 9.8556 9.8825 9.8825 10.1199 10.1199 10.1607 10.1607 10.5763 10.5763 10.5863 10.5863 11.1125 11.1125 11.9568 11.9568 11.9737 11.9737 14.5059 14.5059 14.5119 14.5119 14.5580 14.5580 k = 0.3056 0.3056 0.3056 ( 2854 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9354 -29.9354 -29.9352 -29.9352 -0.3737 -0.3737 5.4867 5.4867 5.5075 5.5075 5.5536 5.5536 7.6083 7.6083 8.7972 8.7972 9.1774 9.1774 9.1911 9.1911 9.3579 9.3579 9.3764 9.3764 9.8470 9.8470 9.8709 9.8709 10.1003 10.1003 10.1549 10.1549 10.5838 10.5838 10.5957 10.5957 11.1105 11.1105 11.9565 11.9565 11.9735 11.9735 14.4083 14.4083 14.4447 14.4447 14.4701 14.4701 k = 0.3125 0.3125 0.3125 ( 2854 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9354 -29.9354 -29.9353 -29.9353 -0.3215 -0.3215 5.4374 5.4374 5.4590 5.4590 5.5190 5.5190 7.6441 7.6441 8.7929 8.7929 9.1978 9.1978 9.2045 9.2045 9.3909 9.3909 9.4034 9.4034 9.8394 9.8394 9.8606 9.8606 10.0769 10.0769 10.1545 10.1545 10.5915 10.5915 10.6051 10.6051 11.1086 11.1086 11.9541 11.9541 11.9713 11.9713 14.3058 14.3058 14.3487 14.3487 14.4173 14.4173 k = 0.3194 0.3194 0.3194 ( 2854 PWs) bands (ev): -63.2785 -63.2785 -30.2227 -30.2227 -29.9354 -29.9354 -29.9353 -29.9353 -0.2696 -0.2696 5.3897 5.3897 5.4116 5.4116 5.4837 5.4837 7.6796 7.6796 8.7914 8.7914 9.2173 9.2173 9.2176 9.2176 9.4240 9.4240 9.4304 9.4304 9.8331 9.8331 9.8518 9.8518 10.0527 10.0527 10.1565 10.1565 10.5992 10.5992 10.6146 10.6146 11.1067 11.1067 11.9497 11.9497 11.9669 11.9669 14.2048 14.2048 14.2493 14.2493 14.3685 14.3685 k = 0.3264 0.3264 0.3264 ( 2845 PWs) bands (ev): -63.2785 -63.2785 -30.2227 -30.2227 -29.9354 -29.9354 -29.9353 -29.9353 -0.2180 -0.2180 5.3437 5.3437 5.3656 5.3656 5.4478 5.4478 7.7142 7.7142 8.7932 8.7932 9.2296 9.2296 9.2369 9.2369 9.4570 9.4570 9.4572 9.4572 9.8285 9.8285 9.8451 9.8451 10.0285 10.0285 10.1602 10.1602 10.6069 10.6069 10.6240 10.6240 11.1048 11.1048 11.9431 11.9431 11.9602 11.9602 14.1058 14.1058 14.1511 14.1511 14.3193 14.3193 k = 0.3333 0.3333 0.3333 ( 2857 PWs) bands (ev): -63.2785 -63.2785 -30.2227 -30.2227 -29.9355 -29.9355 -29.9354 -29.9354 -0.1668 -0.1668 5.2994 5.2994 5.3211 5.3211 5.4111 5.4111 7.7474 7.7474 8.7987 8.7987 9.2413 9.2413 9.2554 9.2554 9.4833 9.4833 9.4896 9.4896 9.8259 9.8259 9.8408 9.8408 10.0048 10.0048 10.1653 10.1653 10.6147 10.6147 10.6332 10.6332 11.1031 11.1031 11.9340 11.9340 11.9511 11.9511 14.0091 14.0091 14.0549 14.0549 14.2691 14.2691 k = 0.3403 0.3403 0.3403 ( 2857 PWs) bands (ev): -63.2785 -63.2785 -30.2228 -30.2228 -29.9355 -29.9355 -29.9354 -29.9354 -0.1162 -0.1162 5.2567 5.2567 5.2783 5.2783 5.3739 5.3739 7.7784 7.7784 8.8082 8.8082 9.2523 9.2523 9.2732 9.2732 9.5082 9.5082 9.5211 9.5211 9.8260 9.8260 9.8395 9.8395 9.9819 9.9819 10.1717 10.1717 10.6224 10.6224 10.6424 10.6424 11.1014 11.1014 11.9226 11.9226 11.9394 11.9394 13.9152 13.9152 13.9613 13.9613 14.2177 14.2177 k = 0.3472 0.3472 0.3472 ( 2860 PWs) bands (ev): -63.2785 -63.2785 -30.2228 -30.2228 -29.9356 -29.9356 -29.9355 -29.9355 -0.0663 -0.0663 5.2158 5.2158 5.2371 5.2371 5.3363 5.3363 7.8069 7.8069 8.8219 8.8219 9.2628 9.2628 9.2902 9.2902 9.5313 9.5313 9.5509 9.5509 9.8293 9.8293 9.8419 9.8419 9.9598 9.9598 10.1795 10.1795 10.6300 10.6300 10.6514 10.6514 11.0997 11.0997 11.9084 11.9084 11.9251 11.9251 13.8245 13.8245 13.8707 13.8707 14.1648 14.1648 k = 0.3542 0.3542 0.3542 ( 2860 PWs) bands (ev): -63.2785 -63.2785 -30.2228 -30.2228 -29.9356 -29.9356 -29.9355 -29.9355 -0.0171 -0.0171 5.1766 5.1766 5.1976 5.1976 5.2986 5.2986 7.8324 7.8324 8.8400 8.8400 9.2725 9.2725 9.3062 9.3062 9.5520 9.5520 9.5781 9.5781 9.8368 9.8368 9.8487 9.8487 9.9386 9.9386 10.1887 10.1887 10.6375 10.6375 10.6603 10.6603 11.0981 11.0981 11.8915 11.8915 11.9078 11.9078 13.7374 13.7374 13.7835 13.7835 14.1102 14.1102 k = 0.3611 0.3611 0.3611 ( 2860 PWs) bands (ev): -63.2785 -63.2785 -30.2228 -30.2228 -29.9356 -29.9356 -29.9355 -29.9355 0.0312 0.0312 5.1391 5.1391 5.1599 5.1599 5.2608 5.2608 7.8548 7.8548 8.8624 8.8624 9.2816 9.2816 9.3214 9.3214 9.5697 9.5697 9.6018 9.6018 9.8491 9.8491 9.8605 9.8605 9.9187 9.9187 10.1996 10.1996 10.6449 10.6449 10.6689 10.6689 11.0965 11.0965 11.8717 11.8717 11.8875 11.8875 13.6541 13.6541 13.6999 13.6999 14.0539 14.0539 k = 0.3681 0.3681 0.3681 ( 2860 PWs) bands (ev): -63.2785 -63.2785 -30.2229 -30.2229 -29.9356 -29.9356 -29.9356 -29.9356 0.0784 0.0784 5.1034 5.1034 5.1238 5.1238 5.2232 5.2232 7.8738 7.8738 8.8888 8.8888 9.2900 9.2900 9.3355 9.3355 9.5841 9.5841 9.6213 9.6213 9.8663 9.8663 9.8777 9.8777 9.9008 9.9008 10.2121 10.2121 10.6521 10.6521 10.6772 10.6772 11.0951 11.0951 11.8487 11.8487 11.8640 11.8640 13.5751 13.5751 13.6205 13.6205 13.9956 13.9956 k = 0.3750 0.3750 0.3750 ( 2878 PWs) bands (ev): -63.2785 -63.2785 -30.2229 -30.2229 -29.9357 -29.9357 -29.9356 -29.9356 0.1244 0.1244 5.0694 5.0694 5.0895 5.0895 5.1860 5.1860 7.8895 7.8895 8.9188 8.9188 9.2978 9.2978 9.3485 9.3485 9.5953 9.5953 9.6365 9.6365 9.8757 9.8757 9.8977 9.8977 9.9003 9.9003 10.2266 10.2266 10.6591 10.6591 10.6853 10.6853 11.0936 11.0936 11.8225 11.8225 11.8372 11.8372 13.5006 13.5006 13.5453 13.5453 13.9353 13.9353 k = 0.3819 0.3819 0.3819 ( 2872 PWs) bands (ev): -63.2785 -63.2785 -30.2229 -30.2229 -29.9357 -29.9357 -29.9356 -29.9356 0.1691 0.1691 5.0372 5.0372 5.0570 5.0570 5.1494 5.1494 7.9022 7.9022 8.9518 8.9518 9.3049 9.3049 9.3604 9.3604 9.6038 9.6038 9.6477 9.6477 9.8620 9.8620 9.9244 9.9244 9.9277 9.9277 10.2431 10.2431 10.6659 10.6659 10.6930 10.6930 11.0923 11.0923 11.7931 11.7931 11.8071 11.8071 13.4310 13.4310 13.4748 13.4748 13.8730 13.8730 k = 0.3889 0.3889 0.3889 ( 2869 PWs) bands (ev): -63.2785 -63.2785 -30.2230 -30.2230 -29.9357 -29.9357 -29.9357 -29.9357 0.2124 0.2124 5.0068 5.0068 5.0262 5.0262 5.1135 5.1135 7.9120 7.9120 8.9869 8.9869 9.3114 9.3114 9.3711 9.3711 9.6101 9.6101 9.6555 9.6555 9.8470 9.8470 9.9586 9.9586 9.9595 9.9595 10.2618 10.2618 10.6724 10.6724 10.7004 10.7004 11.0910 11.0910 11.7602 11.7602 11.7735 11.7735 13.3663 13.3663 13.4091 13.4091 13.8088 13.8088 k = 0.3958 0.3958 0.3958 ( 2860 PWs) bands (ev): -63.2785 -63.2785 -30.2230 -30.2230 -29.9357 -29.9357 -29.9357 -29.9357 0.2540 0.2540 4.9783 4.9783 4.9972 4.9972 5.0787 5.0787 7.9193 7.9193 9.0235 9.0235 9.3175 9.3175 9.3805 9.3805 9.6149 9.6149 9.6608 9.6608 9.8330 9.8330 9.9950 9.9950 9.9969 9.9969 10.2829 10.2829 10.6787 10.6787 10.7074 10.7074 11.0897 11.0897 11.7241 11.7241 11.7365 11.7365 13.3067 13.3067 13.3484 13.3484 13.7426 13.7426 k = 0.4028 0.4028 0.4028 ( 2872 PWs) bands (ev): -63.2785 -63.2785 -30.2230 -30.2230 -29.9358 -29.9358 -29.9357 -29.9357 0.2940 0.2940 4.9515 4.9515 4.9700 4.9700 5.0449 5.0449 7.9245 7.9245 9.0604 9.0604 9.3232 9.3232 9.3887 9.3887 9.6187 9.6187 9.6641 9.6641 9.8203 9.8203 10.0336 10.0336 10.0385 10.0385 10.3065 10.3065 10.6847 10.6847 10.7139 10.7139 11.0885 11.0885 11.6846 11.6846 11.6963 11.6963 13.2522 13.2522 13.2927 13.2927 13.6747 13.6747 k = 0.4097 0.4097 0.4097 ( 2884 PWs) bands (ev): -63.2785 -63.2785 -30.2230 -30.2230 -29.9358 -29.9358 -29.9357 -29.9357 0.3320 0.3320 4.9265 4.9265 4.9445 4.9445 5.0126 5.0126 7.9278 7.9278 9.0968 9.0968 9.3287 9.3287 9.3957 9.3957 9.6220 9.6220 9.6659 9.6659 9.8092 9.8092 10.0748 10.0748 10.0827 10.0827 10.3325 10.3325 10.6903 10.6903 10.7199 10.7199 11.0874 11.0874 11.6420 11.6420 11.6530 11.6530 13.2028 13.2028 13.2419 13.2419 13.6056 13.6056 k = 0.4167 0.4167 0.4167 ( 2884 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9358 -29.9358 -29.9358 -29.9358 0.3680 0.3680 4.9033 4.9033 4.9207 4.9207 4.9818 4.9818 7.9298 7.9298 9.1318 9.1318 9.3343 9.3343 9.4015 9.4015 9.6250 9.6250 9.6666 9.6666 9.7995 9.7995 10.1181 10.1181 10.1289 10.1289 10.3611 10.3611 10.6956 10.6956 10.7254 10.7254 11.0862 11.0862 11.5966 11.5966 11.6069 11.6069 13.1585 13.1585 13.1961 13.1961 13.5356 13.5356 k = 0.4236 0.4236 0.4236 ( 2884 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9358 -29.9358 -29.9358 -29.9358 0.4018 0.4018 4.8820 4.8820 4.8987 4.8987 4.9529 4.9529 7.9306 7.9306 9.1644 9.1644 9.3401 9.3401 9.4063 9.4063 9.6279 9.6279 9.6663 9.6663 9.7914 9.7914 10.1633 10.1633 10.1769 10.1769 10.3919 10.3919 10.7005 10.7005 10.7303 10.7303 11.0852 11.0852 11.5485 11.5485 11.5585 11.5585 13.1189 13.1189 13.1552 13.1552 13.4652 13.4652 k = 0.4306 0.4306 0.4306 ( 2878 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9358 -29.9358 -29.9358 -29.9358 0.4333 0.4333 4.8625 4.8625 4.8784 4.8784 4.9259 4.9259 7.9305 7.9305 9.1937 9.1937 9.3466 9.3466 9.4100 9.4100 9.6308 9.6308 9.6652 9.6652 9.7848 9.7848 10.2101 10.2101 10.2263 10.2263 10.4247 10.4247 10.7051 10.7051 10.7345 10.7345 11.0841 11.0841 11.4983 11.4983 11.5081 11.5081 13.0840 13.0840 13.1188 13.1188 13.3953 13.3953 k = 0.4375 0.4375 0.4375 ( 2866 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9358 -29.9358 -29.9358 -29.9358 0.4622 0.4622 4.8449 4.8449 4.8597 4.8597 4.9012 4.9012 7.9298 7.9298 9.2190 9.2190 9.3541 9.3541 9.4129 9.4129 9.6336 9.6336 9.6636 9.6636 9.7796 9.7796 10.2581 10.2581 10.2768 10.2768 10.4591 10.4591 10.7092 10.7092 10.7378 10.7378 11.0830 11.0830 11.4464 11.4464 11.4564 11.4564 13.0535 13.0535 13.0867 13.0867 13.3267 13.3267 k = 0.4444 0.4444 0.4444 ( 2863 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9358 -29.9358 -29.9358 -29.9358 0.4886 0.4886 4.8291 4.8291 4.8426 4.8426 4.8790 4.8790 7.9287 7.9287 9.2397 9.2397 9.3628 9.3628 9.4151 9.4151 9.6365 9.6365 9.6616 9.6616 9.7756 9.7756 10.3070 10.3070 10.3280 10.3280 10.4944 10.4944 10.7129 10.7129 10.7402 10.7402 11.0819 11.0819 11.3933 11.3933 11.4039 11.4039 13.0271 13.0271 13.0588 13.0588 13.2603 13.2603 k = 0.4514 0.4514 0.4514 ( 2857 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9358 -29.9358 -29.9358 -29.9358 0.5122 0.5122 4.8151 4.8151 4.8270 4.8270 4.8594 4.8594 7.9274 7.9274 9.2558 9.2558 9.3725 9.3725 9.4167 9.4167 9.6392 9.6392 9.6594 9.6594 9.7726 9.7726 10.3566 10.3566 10.3796 10.3796 10.5296 10.5296 10.7160 10.7160 10.7415 10.7415 11.0806 11.0806 11.3398 11.3398 11.3515 11.3515 13.0045 13.0045 13.0346 13.0346 13.1974 13.1974 k = 0.4583 0.4583 0.4583 ( 2851 PWs) bands (ev): -63.2785 -63.2785 -30.2230 -30.2230 -29.9358 -29.9358 -29.9358 -29.9358 0.5330 0.5330 4.8030 4.8030 4.8129 4.8129 4.8427 4.8427 7.9260 7.9260 9.2678 9.2678 9.3828 9.3828 9.4178 9.4178 9.6418 9.6418 9.6572 9.6572 9.7705 9.7705 10.4063 10.4063 10.4311 10.4311 10.5638 10.5638 10.7187 10.7187 10.7412 10.7412 11.0790 11.0790 11.2867 11.2867 11.3000 11.3000 12.9855 12.9855 13.0139 13.0139 13.1394 13.1394 k = 0.4653 0.4653 0.4653 ( 2857 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9358 -29.9358 -29.9358 -29.9358 0.5507 0.5507 4.7928 4.7928 4.8004 4.8004 4.8289 4.8289 7.9246 7.9246 9.2763 9.2763 9.3928 9.3928 9.4185 9.4185 9.6441 9.6441 9.6551 9.6551 9.7691 9.7691 10.4557 10.4557 10.4819 10.4819 10.5956 10.5956 10.7207 10.7207 10.7389 10.7389 11.0768 11.0768 11.2355 11.2355 11.2508 11.2508 12.9698 12.9698 12.9961 12.9961 13.0877 13.0877 k = 0.4722 0.4722 0.4722 ( 2866 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9358 -29.9358 -29.9358 -29.9358 0.5654 0.5654 4.7844 4.7844 4.7897 4.7897 4.8180 4.8180 7.9234 7.9234 9.2822 9.2822 9.4019 9.4019 9.4190 9.4190 9.6461 9.6461 9.6533 9.6533 9.7681 9.7681 10.5041 10.5041 10.5308 10.5308 10.6239 10.6239 10.7220 10.7220 10.7340 10.7340 11.0731 11.0731 11.1883 11.1883 11.2053 11.2053 12.9573 12.9573 12.9804 12.9804 13.0443 13.0443 k = 0.4792 0.4792 0.4792 ( 2872 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9359 -29.9359 -29.9358 -29.9358 0.5769 0.5769 4.7778 4.7778 4.7810 4.7810 4.8096 4.8096 7.9223 7.9223 9.2862 9.2862 9.4094 9.4094 9.4193 9.4193 9.6477 9.6477 9.6518 9.6518 9.7675 9.7675 10.5505 10.5505 10.5764 10.5764 10.6471 10.6471 10.7225 10.7225 10.7255 10.7255 11.0662 11.0662 11.1488 11.1488 11.1657 11.1657 12.9477 12.9477 12.9657 12.9657 13.0116 13.0116 k = 0.4861 0.4861 0.4861 ( 2872 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9359 -29.9359 -29.9359 -29.9359 0.5852 0.5852 4.7732 4.7732 4.7747 4.7747 4.8038 4.8038 7.9215 7.9215 9.2887 9.2887 9.4150 9.4150 9.4194 9.4194 9.6489 9.6489 9.6507 9.6507 9.7672 9.7672 10.5939 10.5939 10.6162 10.6162 10.6636 10.6636 10.7121 10.7121 10.7219 10.7219 11.0540 11.0540 11.1225 11.1225 11.1343 11.1343 12.9410 12.9410 12.9513 12.9513 12.9912 12.9912 k = 0.4931 0.4931 0.4931 ( 2872 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9359 -29.9359 -29.9359 -29.9359 0.5901 0.5901 4.7704 4.7704 4.7708 4.7708 4.8004 4.8004 7.9211 7.9211 9.2901 9.2901 9.4184 9.4184 9.4195 9.4195 9.6496 9.6496 9.6501 9.6501 9.7670 9.7670 10.6328 10.6328 10.6470 10.6470 10.6713 10.6713 10.6927 10.6927 10.7206 10.7206 11.0400 11.0400 11.1102 11.1102 11.1140 11.1140 12.9370 12.9370 12.9399 12.9399 12.9813 12.9813 k = 0.5000 0.5000 0.5000 ( 2872 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9359 -29.9359 -29.9359 -29.9359 0.5918 0.5918 4.7694 4.7694 4.7694 4.7694 4.7993 4.7993 7.9209 7.9209 9.2906 9.2906 9.4195 9.4195 9.4195 9.4195 9.6498 9.6498 9.6498 9.6498 9.7670 9.7670 10.6625 10.6625 10.6625 10.6625 10.6697 10.6697 10.6697 10.6697 10.7197 10.7197 11.0337 11.0337 11.1069 11.1069 11.1069 11.1069 12.9357 12.9357 12.9357 12.9357 12.9784 12.9784 k = 0.5000 0.5000 0.5000 ( 2872 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9359 -29.9359 -29.9359 -29.9359 0.5918 0.5918 4.7694 4.7694 4.7694 4.7694 4.7993 4.7993 7.9209 7.9209 9.2906 9.2906 9.4195 9.4195 9.4195 9.4195 9.6498 9.6498 9.6498 9.6498 9.7670 9.7670 10.6625 10.6625 10.6625 10.6625 10.6697 10.6697 10.6697 10.6697 10.7197 10.7197 11.0337 11.0337 11.1069 11.1069 11.1069 11.1069 12.9357 12.9357 12.9357 12.9357 12.9784 12.9784 k = 0.4915 0.5000 0.4915 ( 2872 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9359 -29.9359 -29.9359 -29.9359 0.5902 0.5902 4.7700 4.7700 4.7711 4.7711 4.8004 4.8004 7.9211 7.9211 9.2901 9.2901 9.4184 9.4184 9.4195 9.4195 9.6496 9.6496 9.6500 9.6500 9.7670 9.7670 10.6319 10.6319 10.6501 10.6501 10.6688 10.6688 10.6921 10.6921 10.7216 10.7216 11.0399 11.0399 11.1098 11.1098 11.1143 11.1143 12.9369 12.9369 12.9401 12.9401 12.9813 12.9813 k = 0.4831 0.5000 0.4831 ( 2872 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9359 -29.9359 -29.9359 -29.9359 0.5852 0.5852 4.7716 4.7716 4.7759 4.7759 4.8040 4.8040 7.9215 7.9215 9.2887 9.2887 9.4149 9.4149 9.4195 9.4195 9.6489 9.6489 9.6507 9.6507 9.7672 9.7672 10.5917 10.5917 10.6283 10.6283 10.6497 10.6497 10.7093 10.7093 10.7298 10.7298 11.0539 11.0539 11.1208 11.1208 11.1352 11.1352 12.9394 12.9394 12.9531 12.9531 12.9908 12.9908 k = 0.4746 0.5000 0.4746 ( 2872 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9359 -29.9359 -29.9358 -29.9358 0.5770 0.5770 4.7738 4.7738 4.7838 4.7838 4.8107 4.8107 7.9223 7.9223 9.2862 9.2862 9.4091 9.4091 9.4197 9.4197 9.6478 9.6478 9.6517 9.6517 9.7675 9.7675 10.5469 10.5469 10.6002 10.6002 10.6167 10.6167 10.7213 10.7213 10.7398 10.7398 11.0657 11.0657 11.1443 11.1443 11.1677 11.1677 12.9414 12.9414 12.9747 12.9747 13.0087 13.0087 k = 0.4661 0.5000 0.4661 ( 2864 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9358 -29.9358 -29.9358 -29.9358 0.5656 0.5656 4.7762 4.7762 4.7945 4.7945 4.8209 4.8209 7.9234 7.9234 9.2824 9.2824 9.4008 9.4008 9.4202 9.4202 9.6462 9.6462 9.6531 9.6531 9.7681 9.7681 10.4994 10.4994 10.5619 10.5619 10.5820 10.5820 10.7304 10.7304 10.7472 10.7472 11.0717 11.0717 11.1780 11.1780 11.2104 11.2104 12.9422 12.9422 13.0043 13.0043 13.0353 13.0353 k = 0.4576 0.5000 0.4576 ( 2860 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9358 -29.9358 -29.9358 -29.9358 0.5512 0.5512 4.7785 4.7785 4.8077 4.8077 4.8350 4.8350 7.9247 7.9247 9.2769 9.2769 9.3901 9.3901 9.4212 9.4212 9.6443 9.6443 9.6549 9.6549 9.7690 9.7690 10.4504 10.4504 10.5148 10.5148 10.5489 10.5489 10.7376 10.7376 10.7516 10.7516 11.0742 11.0742 11.2152 11.2152 11.2622 11.2622 12.9420 12.9420 13.0417 13.0417 13.0702 13.0702 k = 0.4492 0.5000 0.4492 ( 2852 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9358 -29.9358 -29.9358 -29.9358 0.5337 0.5337 4.7808 4.7808 4.8234 4.8234 4.8532 4.8532 7.9262 7.9262 9.2695 9.2695 9.3769 9.3769 9.4229 9.4229 9.6421 9.6421 9.6569 9.6569 9.7703 9.7703 10.4006 10.4006 10.4641 10.4641 10.5150 10.5150 10.7432 10.7432 10.7537 10.7537 11.0748 11.0748 11.2522 11.2522 11.3212 11.3212 12.9408 12.9408 13.0861 13.0861 13.1129 13.1129 k = 0.4407 0.5000 0.4407 ( 2860 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9358 -29.9358 -29.9358 -29.9358 0.5133 0.5133 4.7830 4.7830 4.8413 4.8413 4.8752 4.8752 7.9278 7.9278 9.2598 9.2598 9.3612 9.3612 9.4256 9.4256 9.6396 9.6396 9.6590 9.6590 9.7722 9.7722 10.3507 10.3507 10.4122 10.4122 10.4801 10.4801 10.7472 10.7472 10.7541 10.7541 11.0745 11.0745 11.2874 11.2874 11.3856 11.3856 12.9390 12.9390 13.1362 13.1362 13.1634 13.1634 k = 0.4322 0.5000 0.4322 ( 2860 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9358 -29.9358 -29.9358 -29.9358 0.4903 0.4903 4.7851 4.7851 4.8616 4.8616 4.9009 4.9009 7.9294 7.9294 9.2477 9.2477 9.3429 9.3429 9.4293 9.4293 9.6370 9.6370 9.6611 9.6611 9.7749 9.7749 10.3011 10.3011 10.3606 10.3606 10.4444 10.4444 10.7495 10.7495 10.7539 10.7539 11.0737 11.0737 11.3203 11.3203 11.4541 11.4541 12.9365 12.9365 13.1903 13.1903 13.2221 13.2221 k = 0.4237 0.5000 0.4237 ( 2872 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9359 -29.9359 -29.9358 -29.9358 0.4646 0.4646 4.7873 4.7873 4.8843 4.8843 4.9300 4.9300 7.9310 7.9310 9.2330 9.2330 9.3221 9.3221 9.4340 9.4340 9.6342 9.6342 9.6630 9.6630 9.7786 9.7786 10.2521 10.2521 10.3099 10.3099 10.4086 10.4086 10.7486 10.7486 10.7548 10.7548 11.0723 11.0723 11.3505 11.3505 11.5259 11.5259 12.9336 12.9336 13.2469 13.2469 13.2895 13.2895 k = 0.4153 0.5000 0.4153 ( 2876 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9359 -29.9359 -29.9358 -29.9358 0.4366 0.4366 4.7894 4.7894 4.9094 4.9094 4.9623 4.9623 7.9325 7.9325 9.2157 9.2157 9.2989 9.2989 9.4398 9.4398 9.6313 9.6313 9.6644 9.6644 9.7835 9.7835 10.2040 10.2040 10.2608 10.2608 10.3731 10.3731 10.7456 10.7456 10.7561 10.7561 11.0707 11.0707 11.3778 11.3778 11.6005 11.6005 12.9302 12.9302 13.3051 13.3051 13.3650 13.3650 k = 0.4068 0.5000 0.4068 ( 2876 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9359 -29.9359 -29.9357 -29.9357 0.4063 0.4063 4.7915 4.7915 4.9370 4.9370 4.9974 4.9974 7.9337 7.9337 9.1958 9.1958 9.2736 9.2736 9.4466 9.4466 9.6283 9.6283 9.6651 9.6651 9.7898 9.7898 10.1568 10.1568 10.2138 10.2138 10.3383 10.3383 10.7416 10.7416 10.7571 10.7571 11.0687 11.0687 11.4022 11.4022 11.6775 11.6775 12.9262 12.9262 13.3647 13.3647 13.4480 13.4480 k = 0.3983 0.5000 0.3983 ( 2876 PWs) bands (ev): -63.2785 -63.2785 -30.2230 -30.2230 -29.9359 -29.9359 -29.9357 -29.9357 0.3739 0.3739 4.7936 4.7936 4.9670 4.9670 5.0353 5.0353 7.9345 7.9345 9.1734 9.1734 9.2465 9.2465 9.4541 9.4541 9.6253 9.6253 9.6649 9.6649 9.7976 9.7976 10.1108 10.1108 10.1693 10.1693 10.3047 10.3047 10.7368 10.7368 10.7576 10.7576 11.0664 11.0664 11.4238 11.4238 11.7568 11.7568 12.9218 12.9218 13.4250 13.4250 13.5378 13.5378 k = 0.3898 0.5000 0.3898 ( 2870 PWs) bands (ev): -63.2785 -63.2785 -30.2230 -30.2230 -29.9358 -29.9358 -29.9357 -29.9357 0.3397 0.3397 4.7955 4.7955 4.9994 4.9994 5.0756 5.0756 7.9348 7.9348 9.1483 9.1483 9.2179 9.2179 9.4622 9.4622 9.6223 9.6223 9.6635 9.6635 9.8070 9.8070 10.0661 10.0661 10.1276 10.1276 10.2724 10.2724 10.7314 10.7314 10.7576 10.7576 11.0639 11.0639 11.4427 11.4427 11.8382 11.8382 12.9169 12.9169 13.4858 13.4858 13.6339 13.6339 k = 0.3814 0.5000 0.3814 ( 2878 PWs) bands (ev): -63.2785 -63.2785 -30.2230 -30.2230 -29.9359 -29.9359 -29.9356 -29.9356 0.3038 0.3038 4.7974 4.7974 5.0341 5.0341 5.1183 5.1183 7.9345 7.9345 9.1206 9.1206 9.1887 9.1887 9.4706 9.4706 9.6194 9.6194 9.6608 9.6608 9.8181 9.8181 10.0228 10.0228 10.0890 10.0890 10.2418 10.2418 10.7254 10.7254 10.7572 10.7572 11.0612 11.0612 11.4592 11.4592 11.9215 11.9215 12.9114 12.9114 13.5464 13.5464 13.7356 13.7356 k = 0.3729 0.5000 0.3729 ( 2870 PWs) bands (ev): -63.2785 -63.2785 -30.2230 -30.2230 -29.9358 -29.9358 -29.9356 -29.9356 0.2664 0.2664 4.7990 4.7990 5.0712 5.0712 5.1631 5.1631 7.9334 7.9334 9.0901 9.0901 9.1595 9.1595 9.4790 9.4790 9.6166 9.6166 9.6567 9.6567 9.8308 9.8308 9.9810 9.9810 10.0537 10.0537 10.2129 10.2129 10.7189 10.7189 10.7565 10.7565 11.0582 11.0582 11.4734 11.4734 12.0068 12.0068 12.9053 12.9053 13.6068 13.6068 13.8426 13.8426 k = 0.3644 0.5000 0.3644 ( 2858 PWs) bands (ev): -63.2785 -63.2785 -30.2229 -30.2229 -29.9358 -29.9358 -29.9355 -29.9355 0.2276 0.2276 4.8005 4.8005 5.1106 5.1106 5.2099 5.2099 7.9314 7.9314 9.0566 9.0566 9.1312 9.1312 9.4870 9.4870 9.6139 9.6139 9.6510 9.6510 9.8447 9.8447 9.9413 9.9413 10.0221 10.0221 10.1859 10.1859 10.7119 10.7119 10.7553 10.7553 11.0549 11.0549 11.4857 11.4857 12.0940 12.0940 12.8987 12.8987 13.6664 13.6664 13.9544 13.9544 k = 0.3559 0.5000 0.3559 ( 2858 PWs) bands (ev): -63.2785 -63.2785 -30.2229 -30.2229 -29.9358 -29.9358 -29.9355 -29.9355 0.1876 0.1876 4.8017 4.8017 5.1522 5.1522 5.2584 5.2584 7.9283 7.9283 9.0203 9.0203 9.1043 9.1043 9.4941 9.4941 9.6113 9.6113 9.6440 9.6440 9.8584 9.8584 9.9051 9.9051 9.9941 9.9941 10.1606 10.1606 10.7045 10.7045 10.7537 10.7537 11.0515 11.0515 11.4962 11.4962 12.1829 12.1829 12.8915 12.8915 13.7252 13.7252 14.0705 14.0705 k = 0.3475 0.5000 0.3475 ( 2854 PWs) bands (ev): -63.2785 -63.2785 -30.2229 -30.2229 -29.9358 -29.9358 -29.9354 -29.9354 0.1467 0.1467 4.8025 4.8025 5.1960 5.1960 5.3085 5.3085 7.9242 7.9242 8.9815 8.9815 9.0792 9.0792 9.4994 9.4994 9.6085 9.6085 9.6361 9.6361 9.8562 9.8562 9.8882 9.8882 9.9701 9.9701 10.1372 10.1372 10.6967 10.6967 10.7518 10.7518 11.0478 11.0478 11.5053 11.5053 12.2736 12.2736 12.8837 12.8837 13.7830 13.7830 14.1905 14.1905 k = 0.3390 0.5000 0.3390 ( 2864 PWs) bands (ev): -63.2785 -63.2785 -30.2229 -30.2229 -29.9358 -29.9358 -29.9354 -29.9354 0.1049 0.1049 4.8030 4.8030 5.2420 5.2420 5.3601 5.3601 7.9188 7.9188 8.9407 8.9407 9.0562 9.0562 9.5021 9.5021 9.6039 9.6039 9.6295 9.6295 9.8270 9.8270 9.9014 9.9014 9.9506 9.9506 10.1156 10.1156 10.6886 10.6886 10.7496 10.7496 11.0439 11.0439 11.5130 11.5130 12.3659 12.3659 12.8753 12.8753 13.8397 13.8397 14.3139 14.3139 k = 0.3305 0.5000 0.3305 ( 2860 PWs) bands (ev): -63.2785 -63.2785 -30.2229 -30.2229 -29.9358 -29.9358 -29.9354 -29.9354 0.0625 0.0625 4.8030 4.8030 5.2901 5.2901 5.4130 5.4130 7.9122 7.9122 8.8983 8.8983 9.0354 9.0354 9.5014 9.5014 9.5948 9.5948 9.6273 9.6273 9.7965 9.7965 9.9155 9.9155 9.9390 9.9390 10.0957 10.0957 10.6801 10.6801 10.7470 10.7470 11.0397 11.0397 11.5197 11.5197 12.4599 12.4599 12.8662 12.8662 13.8953 13.8953 14.4403 14.4403 k = 0.3220 0.5000 0.3220 ( 2864 PWs) bands (ev): -63.2785 -63.2785 -30.2228 -30.2228 -29.9358 -29.9358 -29.9353 -29.9353 0.0195 0.0195 4.8025 4.8025 5.3401 5.3401 5.4671 5.4671 7.9044 7.9044 8.8547 8.8547 9.0170 9.0170 9.4966 9.4966 9.5809 9.5809 9.6300 9.6300 9.7684 9.7684 9.9130 9.9130 9.9494 9.9494 10.0776 10.0776 10.6714 10.6714 10.7440 10.7440 11.0354 11.0354 11.5255 11.5255 12.5554 12.5554 12.8567 12.8567 13.9499 13.9499 14.5692 14.5692 k = 0.3136 0.5000 0.3136 ( 2856 PWs) bands (ev): -63.2785 -63.2785 -30.2228 -30.2228 -29.9358 -29.9358 -29.9353 -29.9353 -0.0239 -0.0239 4.8015 4.8015 5.3922 5.3922 5.5222 5.5222 7.8953 7.8953 8.8103 8.8103 9.0010 9.0010 9.4875 9.4875 9.5635 9.5635 9.6362 9.6362 9.7437 9.7437 9.9041 9.9041 9.9704 9.9704 10.0613 10.0613 10.6624 10.6624 10.7406 10.7406 11.0308 11.0308 11.5307 11.5307 12.6517 12.6517 12.8471 12.8471 14.0035 14.0035 14.7001 14.7001 k = 0.3051 0.5000 0.3051 ( 2852 PWs) bands (ev): -63.2785 -63.2785 -30.2228 -30.2228 -29.9358 -29.9358 -29.9352 -29.9352 -0.0675 -0.0675 4.7999 4.7999 5.4460 5.4460 5.5782 5.5782 7.8851 7.8851 8.7653 8.7653 8.9876 8.9876 9.4743 9.4743 9.5437 9.5437 9.6443 9.6443 9.7228 9.7228 9.8966 9.8966 9.9933 9.9933 10.0474 10.0474 10.6532 10.6532 10.7369 10.7369 11.0261 11.0261 11.5353 11.5353 12.7460 12.7460 12.8405 12.8405 14.0562 14.0562 14.8325 14.8325 k = 0.2966 0.5000 0.2966 ( 2852 PWs) bands (ev): -63.2785 -63.2785 -30.2227 -30.2227 -29.9358 -29.9358 -29.9351 -29.9351 -0.1111 -0.1111 4.7977 4.7977 5.5017 5.5017 5.6350 5.6350 7.8740 7.8740 8.7201 8.7201 8.9766 8.9766 9.4574 9.4574 9.5219 9.5219 9.6530 9.6530 9.7066 9.7066 9.8910 9.8910 10.0132 10.0132 10.0393 10.0393 10.6437 10.6437 10.7328 10.7328 11.0211 11.0211 11.5397 11.5397 12.8029 12.8029 12.8721 12.8721 14.1081 14.1081 14.9658 14.9658 k = 0.2881 0.5000 0.2881 ( 2850 PWs) bands (ev): -63.2785 -63.2785 -30.2227 -30.2227 -29.9358 -29.9358 -29.9351 -29.9351 -0.1548 -0.1548 4.7949 4.7949 5.5590 5.5590 5.6924 5.6924 7.8620 7.8620 8.6748 8.6748 8.9681 8.9681 9.4376 9.4376 9.4986 9.4986 9.6595 9.6595 9.6968 9.6968 9.8873 9.8873 10.0143 10.0143 10.0528 10.0528 10.6342 10.6342 10.7284 10.7284 11.0159 11.0159 11.5438 11.5438 12.7990 12.7990 12.9652 12.9652 14.1593 14.1593 15.0992 15.0992 k = 0.2797 0.5000 0.2797 ( 2846 PWs) bands (ev): -63.2785 -63.2785 -30.2227 -30.2227 -29.9357 -29.9357 -29.9350 -29.9350 -0.1983 -0.1983 4.7914 4.7914 5.6180 5.6180 5.7503 5.7503 7.8494 7.8494 8.6296 8.6296 8.9619 8.9619 9.4152 9.4152 9.4741 9.4741 9.6595 9.6595 9.6970 9.6970 9.8850 9.8850 10.0060 10.0060 10.0783 10.0783 10.6245 10.6245 10.7235 10.7235 11.0106 11.0106 11.5480 11.5480 12.7861 12.7861 13.0679 13.0679 14.2101 14.2101 15.2319 15.2319 k = 0.2712 0.5000 0.2712 ( 2850 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9357 -29.9357 -29.9350 -29.9350 -0.2416 -0.2416 4.7871 4.7871 5.6784 5.6784 5.8087 5.8087 7.8364 7.8364 8.5847 8.5847 8.9578 8.9578 9.3908 9.3908 9.4490 9.4490 9.6540 9.6540 9.7056 9.7056 9.8839 9.8839 9.9977 9.9977 10.1062 10.1062 10.6147 10.6147 10.7182 10.7182 11.0051 11.0051 11.5522 11.5522 12.7709 12.7709 13.1736 13.1736 14.2604 14.2604 15.3629 15.3629 k = 0.2627 0.5000 0.2627 ( 2850 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9357 -29.9357 -29.9349 -29.9349 -0.2845 -0.2845 4.7822 4.7822 5.7403 5.7403 5.8674 5.8674 7.8232 7.8232 8.5403 8.5403 8.9557 8.9557 9.3648 9.3648 9.4236 9.4236 9.6472 9.6472 9.7176 9.7176 9.8839 9.8839 9.9906 9.9906 10.1352 10.1352 10.6049 10.6049 10.7126 10.7126 10.9994 10.9994 11.5566 11.5566 12.7542 12.7542 13.2814 13.2814 14.3105 14.3105 15.4909 15.4909 k = 0.2542 0.5000 0.2542 ( 2866 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9358 -29.9358 -29.9349 -29.9349 -0.3269 -0.3269 4.7766 4.7766 5.8033 5.8033 5.9263 5.9263 7.8101 7.8101 8.4964 8.4964 8.9554 8.9554 9.3376 9.3376 9.3983 9.3983 9.6406 9.6406 9.7308 9.7308 9.8847 9.8847 9.9850 9.9850 10.1650 10.1650 10.5950 10.5950 10.7065 10.7065 10.9936 10.9936 11.5614 11.5614 12.7361 12.7361 13.3911 13.3911 14.3606 14.3606 15.6143 15.6143 k = 0.2458 0.5000 0.2458 ( 2868 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9358 -29.9358 -29.9349 -29.9349 -0.3688 -0.3688 4.7702 4.7702 5.8676 5.8676 5.9853 5.9853 7.7972 7.7972 8.4531 8.4531 8.9565 8.9565 9.3093 9.3093 9.3731 9.3731 9.6346 9.6346 9.7446 9.7446 9.8862 9.8862 9.9809 9.9809 10.1954 10.1954 10.5852 10.5852 10.7000 10.7000 10.9876 10.9876 11.5666 11.5666 12.7166 12.7166 13.5027 13.5027 14.4106 14.4106 15.7312 15.7312 k = 0.2373 0.5000 0.2373 ( 2860 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9358 -29.9358 -29.9348 -29.9348 -0.4100 -0.4100 4.7632 4.7632 5.9328 5.9328 6.0444 6.0444 7.7847 7.7847 8.4106 8.4106 8.9588 8.9588 9.2803 9.2803 9.3484 9.3484 9.6291 9.6291 9.7585 9.7585 9.8884 9.8884 9.9783 9.9783 10.2262 10.2262 10.5755 10.5755 10.6931 10.6931 10.9816 10.9816 11.5724 11.5724 12.6958 12.6958 13.6161 13.6161 14.4609 14.4609 15.8391 15.8391 k = 0.2288 0.5000 0.2288 ( 2860 PWs) bands (ev): -63.2785 -63.2785 -30.2225 -30.2225 -29.9357 -29.9357 -29.9347 -29.9347 -0.4504 -0.4504 4.7555 4.7555 5.9989 5.9989 6.1035 6.1035 7.7729 7.7729 8.3688 8.3688 8.9620 8.9620 9.2506 9.2506 9.3242 9.3242 9.6242 9.6242 9.7723 9.7723 9.8912 9.8912 9.9773 9.9773 10.2572 10.2572 10.5660 10.5660 10.6858 10.6858 10.9755 10.9755 11.5788 11.5788 12.6736 12.6736 13.7313 13.7313 14.5115 14.5115 15.9350 15.9350 k = 0.2203 0.5000 0.2203 ( 2864 PWs) bands (ev): -63.2785 -63.2785 -30.2225 -30.2225 -29.9357 -29.9357 -29.9347 -29.9347 -0.4900 -0.4900 4.7471 4.7471 6.0658 6.0658 6.1624 6.1624 7.7619 7.7619 8.3279 8.3279 8.9660 8.9660 9.2203 9.2203 9.3007 9.3007 9.6197 9.6197 9.7859 9.7859 9.8949 9.8949 9.9776 9.9776 10.2884 10.2884 10.5566 10.5566 10.6781 10.6781 10.9693 10.9693 11.5858 11.5858 12.6500 12.6500 13.8483 13.8483 14.5624 14.5624 16.0156 16.0156 k = 0.2119 0.5000 0.2119 ( 2862 PWs) bands (ev): -63.2785 -63.2785 -30.2225 -30.2225 -29.9357 -29.9357 -29.9346 -29.9346 -0.5287 -0.5287 4.7382 4.7382 6.1332 6.1332 6.2211 6.2211 7.7518 7.7518 8.2879 8.2879 8.9703 8.9703 9.1897 9.1897 9.2779 9.2779 9.6156 9.6156 9.7992 9.7992 9.8995 9.8995 9.9792 9.9792 10.3193 10.3193 10.5477 10.5477 10.6700 10.6700 10.9632 10.9632 11.5937 11.5937 12.6249 12.6249 13.9671 13.9671 14.6139 14.6139 16.0778 16.0778 k = 0.2034 0.5000 0.2034 ( 2862 PWs) bands (ev): -63.2785 -63.2785 -30.2224 -30.2224 -29.9357 -29.9357 -29.9346 -29.9346 -0.5664 -0.5664 4.7287 4.7287 6.2009 6.2009 6.2795 6.2795 7.7427 7.7427 8.2488 8.2488 8.9749 8.9749 9.1588 9.1588 9.2559 9.2559 9.6118 9.6118 9.8120 9.8120 9.9051 9.9051 9.9819 9.9819 10.3498 10.3498 10.5393 10.5393 10.6616 10.6616 10.9571 10.9571 11.6024 11.6024 12.5985 12.5985 14.0876 14.0876 14.6660 14.6660 16.1189 16.1189 k = 0.1949 0.5000 0.1949 ( 2862 PWs) bands (ev): -63.2785 -63.2785 -30.2224 -30.2224 -29.9357 -29.9357 -29.9345 -29.9345 -0.6031 -0.6031 4.7188 4.7188 6.2689 6.2689 6.3376 6.3376 7.7347 7.7347 8.2107 8.2107 8.9794 8.9794 9.1277 9.1277 9.2348 9.2348 9.6083 9.6083 9.8242 9.8242 9.9119 9.9119 9.9855 9.9855 10.3793 10.3793 10.5318 10.5318 10.6528 10.6528 10.9510 10.9510 11.6119 11.6119 12.5706 12.5706 14.2099 14.2099 14.7188 14.7188 16.1380 16.1380 k = 0.1864 0.5000 0.1864 ( 2864 PWs) bands (ev): -63.2785 -63.2785 -30.2224 -30.2224 -29.9357 -29.9357 -29.9345 -29.9345 -0.6387 -0.6387 4.7085 4.7085 6.3369 6.3369 6.3953 6.3953 7.7278 7.7278 8.1735 8.1735 8.9836 8.9836 9.0965 9.0965 9.2145 9.2145 9.6050 9.6050 9.8360 9.8360 9.9198 9.9198 9.9899 9.9899 10.4070 10.4070 10.5259 10.5259 10.6439 10.6439 10.9452 10.9452 11.6223 11.6223 12.5414 12.5414 14.3340 14.3340 14.7723 14.7723 16.1358 16.1358 k = 0.1780 0.5000 0.1780 ( 2860 PWs) bands (ev): -63.2785 -63.2785 -30.2224 -30.2224 -29.9357 -29.9357 -29.9344 -29.9344 -0.6731 -0.6731 4.6978 4.6978 6.4045 6.4045 6.4525 6.4525 7.7220 7.7220 8.1373 8.1373 8.9874 8.9874 9.0653 9.0653 9.1952 9.1952 9.6020 9.6020 9.8474 9.8474 9.9287 9.9287 9.9950 9.9950 10.4312 10.4312 10.5229 10.5229 10.6348 10.6348 10.9396 10.9396 11.6336 11.6336 12.5108 12.5108 14.4599 14.4599 14.8266 14.8266 16.1146 16.1146 k = 0.1695 0.5000 0.1695 ( 2856 PWs) bands (ev): -63.2785 -63.2785 -30.2223 -30.2223 -29.9357 -29.9357 -29.9343 -29.9343 -0.7062 -0.7062 4.6869 4.6869 6.4717 6.4717 6.5093 6.5093 7.7173 7.7173 8.1021 8.1021 8.9905 8.9905 9.0343 9.0343 9.1768 9.1768 9.5993 9.5993 9.8585 9.8585 9.9385 9.9385 10.0007 10.0007 10.4488 10.4488 10.5255 10.5255 10.6261 10.6261 10.9343 10.9343 11.6457 11.6457 12.4789 12.4789 14.5876 14.5876 14.8817 14.8817 16.0778 16.0778 k = 0.1610 0.5000 0.1610 ( 2856 PWs) bands (ev): -63.2786 -63.2786 -30.2223 -30.2223 -29.9357 -29.9357 -29.9343 -29.9343 -0.7380 -0.7380 4.6758 4.6758 6.5380 6.5380 6.5657 6.5657 7.7137 7.7137 8.0678 8.0678 8.9916 8.9916 9.0049 9.0049 9.1594 9.1594 9.5967 9.5967 9.8697 9.8697 9.9489 9.9489 10.0070 10.0070 10.4572 10.4572 10.5355 10.5355 10.6184 10.6184 10.9295 10.9295 11.6588 11.6588 12.4457 12.4457 14.7171 14.7171 14.9377 14.9377 16.0290 16.0290 k = 0.1525 0.5000 0.1525 ( 2860 PWs) bands (ev): -63.2786 -63.2786 -30.2223 -30.2223 -29.9357 -29.9357 -29.9343 -29.9343 -0.7685 -0.7685 4.6646 4.6646 6.6026 6.6026 6.6220 6.6220 7.7111 7.7111 8.0345 8.0345 8.9708 8.9708 8.9967 8.9967 9.1431 9.1431 9.5944 9.5944 9.8809 9.8809 9.9596 9.9596 10.0137 10.0137 10.4580 10.4580 10.5490 10.5490 10.6138 10.6138 10.9253 10.9253 11.6726 11.6726 12.4115 12.4115 14.8484 14.8484 14.9944 14.9944 15.9714 15.9714 k = 0.1441 0.5000 0.1441 ( 2860 PWs) bands (ev): -63.2786 -63.2786 -30.2222 -30.2222 -29.9357 -29.9357 -29.9342 -29.9342 -0.7977 -0.7977 4.6534 4.6534 6.6643 6.6643 6.6795 6.6795 7.7095 7.7095 8.0021 8.0021 8.9408 8.9408 8.9973 8.9973 9.1277 9.1277 9.5922 9.5922 9.8923 9.8923 9.9704 9.9704 10.0209 10.0209 10.4547 10.4547 10.5578 10.5578 10.6168 10.6168 10.9220 10.9220 11.6872 11.6872 12.3762 12.3762 14.9815 14.9815 15.0519 15.0519 15.9078 15.9078 k = 0.1356 0.5000 0.1356 ( 2854 PWs) bands (ev): -63.2786 -63.2786 -30.2222 -30.2222 -29.9357 -29.9357 -29.9342 -29.9342 -0.8253 -0.8253 4.6423 4.6423 6.7216 6.7216 6.7391 6.7391 7.7088 7.7088 7.9706 7.9706 8.9110 8.9110 8.9974 8.9974 9.1135 9.1135 9.5903 9.5903 9.9040 9.9040 9.9810 9.9810 10.0286 10.0286 10.4496 10.4496 10.5569 10.5569 10.6298 10.6298 10.9197 10.9197 11.7024 11.7024 12.3401 12.3401 15.1100 15.1100 15.1165 15.1165 15.8405 15.8405 k = 0.1271 0.5000 0.1271 ( 2852 PWs) bands (ev): -63.2786 -63.2786 -30.2222 -30.2222 -29.9356 -29.9356 -29.9341 -29.9341 -0.8515 -0.8515 4.6313 4.6313 6.7756 6.7756 6.7993 6.7993 7.7089 7.7089 7.9400 7.9400 8.8816 8.8816 8.9968 8.9968 9.1003 9.1003 9.5885 9.5885 9.9160 9.9160 9.9912 9.9912 10.0369 10.0369 10.4439 10.4439 10.5496 10.5496 10.6481 10.6481 10.9187 10.9187 11.7182 11.7182 12.3034 12.3034 15.1688 15.1688 15.2531 15.2531 15.7713 15.7713 k = 0.1186 0.5000 0.1186 ( 2848 PWs) bands (ev): -63.2786 -63.2786 -30.2221 -30.2221 -29.9356 -29.9356 -29.9341 -29.9341 -0.8762 -0.8762 4.6206 4.6206 6.8276 6.8276 6.8585 6.8585 7.7097 7.7097 7.9102 7.9102 8.8529 8.8529 8.9953 8.9953 9.0883 9.0883 9.5869 9.5869 9.9281 9.9281 10.0009 10.0009 10.0457 10.0457 10.4379 10.4379 10.5396 10.5396 10.6674 10.6674 10.9194 10.9194 11.7344 11.7344 12.2662 12.2662 15.2281 15.2281 15.3916 15.3916 15.7018 15.7018 k = 0.1102 0.5000 0.1102 ( 2848 PWs) bands (ev): -63.2786 -63.2786 -30.2221 -30.2221 -29.9356 -29.9356 -29.9340 -29.9340 -0.8994 -0.8994 4.6103 4.6103 6.8782 6.8782 6.9158 6.9158 7.7111 7.7111 7.8812 7.8812 8.8251 8.8251 8.9931 8.9931 9.0773 9.0773 9.5855 9.5855 9.9401 9.9401 10.0102 10.0102 10.0551 10.0551 10.4318 10.4318 10.5282 10.5282 10.6857 10.6857 10.9221 10.9221 11.7509 11.7509 12.2289 12.2289 15.2875 15.2875 15.5317 15.5317 15.6334 15.6334 k = 0.1017 0.5000 0.1017 ( 2844 PWs) bands (ev): -63.2786 -63.2786 -30.2221 -30.2221 -29.9356 -29.9356 -29.9340 -29.9340 -0.9209 -0.9209 4.6004 4.6004 6.9274 6.9274 6.9707 6.9707 7.7129 7.7129 7.8529 7.8529 8.7982 8.7982 8.9902 8.9902 9.0675 9.0675 9.5842 9.5842 9.9520 9.9520 10.0190 10.0190 10.0648 10.0648 10.4260 10.4260 10.5161 10.5161 10.7019 10.7019 10.9271 10.9271 11.7674 11.7674 12.1917 12.1917 15.3468 15.3468 15.5656 15.5656 15.6748 15.6748 k = 0.0932 0.5000 0.0932 ( 2852 PWs) bands (ev): -63.2786 -63.2786 -30.2221 -30.2221 -29.9356 -29.9356 -29.9339 -29.9339 -0.9408 -0.9408 4.5909 4.5909 6.9751 6.9751 7.0228 7.0228 7.7150 7.7150 7.8254 7.8254 8.7726 8.7726 8.9868 8.9868 9.0587 9.0587 9.5831 9.5831 9.9633 9.9633 10.0276 10.0276 10.0748 10.0748 10.4202 10.4202 10.5037 10.5037 10.7155 10.7155 10.9345 10.9345 11.7838 11.7838 12.1549 12.1549 15.4051 15.4051 15.5022 15.5022 15.8185 15.8185 k = 0.0847 0.5000 0.0847 ( 2852 PWs) bands (ev): -63.2786 -63.2786 -30.2221 -30.2221 -29.9356 -29.9356 -29.9339 -29.9339 -0.9591 -0.9591 4.5821 4.5821 7.0214 7.0214 7.0718 7.0718 7.7171 7.7171 7.7988 7.7988 8.7482 8.7482 8.9829 8.9829 9.0509 9.0509 9.5821 9.5821 9.9738 9.9738 10.0361 10.0361 10.0850 10.0850 10.4147 10.4147 10.4911 10.4911 10.7263 10.7263 10.9442 10.9442 11.7998 11.7998 12.1190 12.1190 15.4344 15.4344 15.4704 15.4704 15.9643 15.9643 k = 0.0763 0.5000 0.0763 ( 2852 PWs) bands (ev): -63.2786 -63.2786 -30.2221 -30.2221 -29.9356 -29.9356 -29.9339 -29.9339 -0.9758 -0.9758 4.5738 4.5738 7.0660 7.0660 7.1173 7.1173 7.7187 7.7187 7.7735 7.7735 8.7254 8.7254 8.9789 8.9789 9.0441 9.0441 9.5812 9.5812 9.9832 9.9832 10.0447 10.0447 10.0952 10.0952 10.4093 10.4093 10.4788 10.4788 10.7345 10.7345 10.9559 10.9559 11.8152 11.8152 12.0843 12.0843 15.3809 15.3809 15.5239 15.5239 16.1119 16.1119 k = 0.0678 0.5000 0.0678 ( 2856 PWs) bands (ev): -63.2786 -63.2786 -30.2221 -30.2221 -29.9356 -29.9356 -29.9338 -29.9338 -0.9907 -0.9907 4.5663 4.5663 7.1088 7.1088 7.1591 7.1591 7.7180 7.7180 7.7510 7.7510 8.7044 8.7044 8.9748 8.9748 9.0381 9.0381 9.5804 9.5804 9.9913 9.9913 10.0532 10.0532 10.1055 10.1055 10.4040 10.4040 10.4668 10.4668 10.7403 10.7403 10.9691 10.9691 11.8297 11.8297 12.0514 12.0514 15.3285 15.3285 15.5790 15.5790 16.2613 16.2613 k = 0.0593 0.5000 0.0593 ( 2856 PWs) bands (ev): -63.2786 -63.2786 -30.2220 -30.2220 -29.9356 -29.9356 -29.9338 -29.9338 -1.0039 -1.0039 4.5595 4.5595 7.1496 7.1496 7.1967 7.1967 7.7086 7.7086 7.7378 7.7378 8.6852 8.6852 8.9708 8.9708 9.0329 9.0329 9.5798 9.5798 9.9981 9.9981 10.0615 10.0615 10.1158 10.1158 10.3986 10.3986 10.4555 10.4555 10.7443 10.7443 10.9830 10.9830 11.8429 11.8429 12.0208 12.0208 15.2808 15.2808 15.6320 15.6320 16.4125 16.4125 k = 0.0508 0.5000 0.0508 ( 2856 PWs) bands (ev): -63.2786 -63.2786 -30.2220 -30.2220 -29.9356 -29.9356 -29.9338 -29.9338 -1.0154 -1.0154 4.5535 4.5535 7.1881 7.1881 7.2300 7.2300 7.6889 7.6889 7.7355 7.7355 8.6681 8.6681 8.9670 8.9670 9.0285 9.0285 9.5792 9.5792 10.0036 10.0036 10.0693 10.0693 10.1259 10.1259 10.3932 10.3932 10.4453 10.4453 10.7469 10.7469 10.9969 10.9969 11.8545 11.8545 11.9931 11.9931 15.2385 15.2385 15.6816 15.6816 16.5654 16.5654 k = 0.0424 0.5000 0.0424 ( 2860 PWs) bands (ev): -63.2786 -63.2786 -30.2220 -30.2220 -29.9356 -29.9356 -29.9338 -29.9338 -1.0252 -1.0252 4.5484 4.5484 7.2238 7.2238 7.2586 7.2586 7.6668 7.6668 7.7364 7.7364 8.6532 8.6532 8.9637 8.9637 9.0248 9.0248 9.5788 9.5788 10.0081 10.0081 10.0764 10.0764 10.1356 10.1356 10.3875 10.3875 10.4365 10.4365 10.7484 10.7484 11.0101 11.0101 11.8640 11.8640 11.9692 11.9692 15.2019 15.2019 15.7268 15.7268 16.7198 16.7198 k = 0.0339 0.5000 0.0339 ( 2854 PWs) bands (ev): -63.2786 -63.2786 -30.2220 -30.2220 -29.9356 -29.9356 -29.9338 -29.9338 -1.0332 -1.0332 4.5441 4.5441 7.2560 7.2560 7.2824 7.2824 7.6453 7.6453 7.7378 7.7378 8.6408 8.6408 8.9608 8.9608 9.0217 9.0217 9.5785 9.5785 10.0115 10.0115 10.0824 10.0824 10.1447 10.1447 10.3817 10.3817 10.4295 10.4295 10.7493 10.7493 11.0220 11.0220 11.8708 11.8708 11.9500 11.9500 15.1714 15.1714 15.7663 15.7663 16.8757 16.8757 k = 0.0254 0.5000 0.0254 ( 2862 PWs) bands (ev): -63.2786 -63.2786 -30.2220 -30.2220 -29.9356 -29.9356 -29.9338 -29.9338 -1.0394 -1.0394 4.5408 4.5408 7.2839 7.2839 7.3011 7.3011 7.6258 7.6258 7.7393 7.7393 8.6310 8.6310 8.9585 8.9585 9.0193 9.0193 9.5782 9.5782 10.0140 10.0140 10.0872 10.0872 10.1526 10.1526 10.3763 10.3763 10.4242 10.4242 10.7498 10.7498 11.0319 11.0319 11.8743 11.8743 11.9363 11.9363 15.1474 15.1474 15.7989 15.7989 17.0323 17.0323 k = 0.0169 0.5000 0.0169 ( 2862 PWs) bands (ev): -63.2786 -63.2786 -30.2220 -30.2220 -29.9356 -29.9356 -29.9338 -29.9338 -1.0439 -1.0439 4.5384 4.5384 7.3059 7.3059 7.3145 7.3145 7.6098 7.6098 7.7404 7.7404 8.6239 8.6239 8.9569 8.9569 9.0176 9.0176 9.5780 9.5780 10.0157 10.0157 10.0907 10.0907 10.1588 10.1588 10.3716 10.3716 10.4205 10.4205 10.7500 10.7500 11.0394 11.0394 11.8746 11.8746 11.9285 11.9285 15.1301 15.1301 15.8233 15.8233 17.1883 17.1883 k = 0.0085 0.5000 0.0085 ( 2870 PWs) bands (ev): -63.2786 -63.2786 -30.2220 -30.2220 -29.9356 -29.9356 -29.9338 -29.9338 -1.0465 -1.0465 4.5369 4.5369 7.3203 7.3203 7.3227 7.3227 7.5990 7.5990 7.7411 7.7411 8.6196 8.6196 8.9558 8.9558 9.0166 9.0166 9.5779 9.5779 10.0168 10.0168 10.0928 10.0928 10.1628 10.1628 10.3685 10.3685 10.4185 10.4185 10.7500 10.7500 11.0441 11.0441 11.8734 11.8734 11.9250 11.9250 15.1196 15.1196 15.8384 15.8384 17.3363 17.3363 k = 0.0000 0.5000-0.0000 ( 2874 PWs) bands (ev): -63.2786 -63.2786 -30.2220 -30.2220 -29.9356 -29.9356 -29.9338 -29.9338 -1.0474 -1.0474 4.5364 4.5364 7.3253 7.3253 7.3255 7.3255 7.5951 7.5951 7.7413 7.7413 8.6182 8.6182 8.9555 8.9555 9.0163 9.0163 9.5778 9.5778 10.0171 10.0171 10.0935 10.0935 10.1642 10.1642 10.3674 10.3674 10.4178 10.4178 10.7501 10.7501 11.0457 11.0457 11.8727 11.8727 11.9241 11.9241 15.1161 15.1161 15.8436 15.8436 17.4125 17.4126 k = 0.5000 0.5000-0.0000 ( 2832 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9361 -29.9361 -29.9345 -29.9345 -0.2633 -0.2633 4.8537 4.8537 4.8724 4.8724 6.7584 6.7584 8.0732 8.0732 8.6363 8.6363 8.6585 8.6585 9.3406 9.3406 9.3784 9.3784 9.4687 9.4687 9.6685 9.6685 9.8049 9.8049 10.0231 10.0231 10.3243 10.3243 10.3898 10.3898 10.7296 10.7296 11.3285 11.3285 11.6018 11.6018 11.7092 11.7092 13.0041 13.0041 16.3808 16.3808 17.3029 17.3029 k = 0.5000 0.5000 0.0119 ( 2832 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9361 -29.9361 -29.9345 -29.9345 -0.2624 -0.2624 4.8536 4.8536 4.8723 4.8723 6.7557 6.7557 8.0729 8.0729 8.6370 8.6370 8.6592 8.6592 9.3417 9.3417 9.3791 9.3791 9.4694 9.4694 9.6687 9.6687 9.8051 9.8051 10.0219 10.0219 10.3155 10.3155 10.3987 10.3987 10.7295 10.7295 11.3282 11.3282 11.6018 11.6018 11.7091 11.7091 13.0027 13.0027 16.3881 16.3881 17.2854 17.2854 k = 0.5000 0.5000 0.0238 ( 2840 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9362 -29.9362 -29.9345 -29.9345 -0.2596 -0.2596 4.8533 4.8533 4.8720 4.8720 6.7478 6.7478 8.0720 8.0720 8.6390 8.6390 8.6614 8.6614 9.3451 9.3451 9.3810 9.3810 9.4714 9.4714 9.6692 9.6692 9.8055 9.8055 10.0186 10.0186 10.2963 10.2963 10.4182 10.4182 10.7292 10.7292 11.3276 11.3276 11.6015 11.6015 11.7087 11.7087 12.9985 12.9985 16.4098 16.4098 17.2351 17.2351 k = 0.5000 0.5000 0.0357 ( 2840 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9362 -29.9362 -29.9345 -29.9345 -0.2550 -0.2550 4.8528 4.8528 4.8715 4.8715 6.7347 6.7347 8.0705 8.0705 8.6425 8.6425 8.6652 8.6652 9.3508 9.3508 9.3843 9.3843 9.4747 9.4747 9.6702 9.6702 9.8064 9.8064 10.0132 10.0132 10.2737 10.2737 10.4411 10.4411 10.7288 10.7288 11.3264 11.3264 11.6011 11.6011 11.7082 11.7082 12.9918 12.9918 16.4456 16.4456 17.1573 17.1573 k = 0.5000 0.5000 0.0476 ( 2848 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9362 -29.9362 -29.9345 -29.9345 -0.2485 -0.2485 4.8521 4.8521 4.8708 4.8708 6.7165 6.7165 8.0685 8.0685 8.6473 8.6473 8.6704 8.6704 9.3587 9.3587 9.3889 9.3889 9.4793 9.4793 9.6715 9.6715 9.8076 9.8076 10.0056 10.0056 10.2501 10.2501 10.4654 10.4654 10.7283 10.7283 11.3248 11.3248 11.6005 11.6005 11.7074 11.7074 12.9828 12.9828 16.4951 16.4951 17.0584 17.0584 k = 0.5000 0.5000 0.0595 ( 2836 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9362 -29.9362 -29.9345 -29.9345 -0.2403 -0.2403 4.8512 4.8512 4.8699 4.8699 6.6932 6.6932 8.0660 8.0660 8.6536 8.6536 8.6771 8.6771 9.3689 9.3689 9.3946 9.3946 9.4852 9.4852 9.6732 9.6732 9.8091 9.8091 9.9960 9.9960 10.2261 10.2261 10.4901 10.4901 10.7275 10.7275 11.3228 11.3228 11.5997 11.5997 11.7064 11.7064 12.9721 12.9721 16.5576 16.5576 16.9440 16.9440 k = 0.5000 0.5000 0.0714 ( 2844 PWs) bands (ev): -63.2785 -63.2785 -30.2227 -30.2227 -29.9362 -29.9362 -29.9346 -29.9346 -0.2302 -0.2302 4.8501 4.8501 4.8688 4.8688 6.6649 6.6649 8.0630 8.0630 8.6613 8.6613 8.6854 8.6854 9.3811 9.3811 9.4015 9.4015 9.4923 9.4923 9.6753 9.6753 9.8111 9.8111 9.9845 9.9845 10.2021 10.2021 10.5151 10.5151 10.7266 10.7266 11.3202 11.3202 11.5987 11.5987 11.7051 11.7051 12.9599 12.9599 16.6324 16.6324 16.8183 16.8183 k = 0.5000 0.5000 0.0833 ( 2840 PWs) bands (ev): -63.2785 -63.2785 -30.2226 -30.2226 -29.9362 -29.9362 -29.9346 -29.9346 -0.2184 -0.2184 4.8488 4.8488 4.8676 4.8676 6.6318 6.6318 8.0595 8.0595 8.6704 8.6704 8.6952 8.6952 9.3954 9.3954 9.4093 9.4093 9.5005 9.5005 9.6779 9.6779 9.8135 9.8135 9.9713 9.9713 10.1782 10.1782 10.5401 10.5401 10.7256 10.7256 11.3172 11.3172 11.5975 11.5975 11.7036 11.7036 12.9470 12.9470 16.6845 16.6845 16.6847 16.6847 k = 0.5000 0.5000 0.0952 ( 2856 PWs) bands (ev): -63.2785 -63.2785 -30.2227 -30.2227 -29.9362 -29.9362 -29.9346 -29.9346 -0.2048 -0.2048 4.8473 4.8473 4.8661 4.8661 6.5942 6.5942 8.0556 8.0556 8.6810 8.6810 8.7066 8.7066 9.4117 9.4117 9.4181 9.4181 9.5098 9.5098 9.6811 9.6811 9.8164 9.8164 9.9565 9.9565 10.1546 10.1546 10.5650 10.5650 10.7244 10.7244 11.3137 11.3137 11.5961 11.5961 11.7017 11.7017 12.9337 12.9337 16.5450 16.5450 16.5453 16.5453 k = 0.5000 0.5000 0.1071 ( 2856 PWs) bands (ev): -63.2785 -63.2785 -30.2227 -30.2227 -29.9362 -29.9362 -29.9347 -29.9347 -0.1896 -0.1896 4.8456 4.8456 4.8645 4.8645 6.5521 6.5521 8.0513 8.0513 8.6930 8.6930 8.7195 8.7195 9.4276 9.4276 9.4299 9.4299 9.5202 9.5202 9.6848 9.6848 9.8198 9.8198 9.9404 9.9404 10.1312 10.1312 10.5898 10.5898 10.7231 10.7231 11.3096 11.3096 11.5944 11.5944 11.6996 11.6996 12.9205 12.9205 16.4006 16.4006 16.4013 16.4013 k = 0.5000 0.5000 0.1190 ( 2852 PWs) bands (ev): -63.2785 -63.2785 -30.2227 -30.2227 -29.9361 -29.9361 -29.9347 -29.9347 -0.1726 -0.1726 4.8438 4.8438 4.8627 4.8627 6.5058 6.5058 8.0466 8.0466 8.7064 8.7064 8.7339 8.7339 9.4378 9.4378 9.4498 9.4498 9.5315 9.5315 9.6891 9.6891 9.8239 9.8239 9.9231 9.9231 10.1082 10.1082 10.6144 10.6144 10.7216 10.7216 11.3050 11.3050 11.5925 11.5925 11.6972 11.6972 12.9077 12.9077 16.2532 16.2532 16.2548 16.2548 k = 0.5000 0.5000 0.1310 ( 2852 PWs) bands (ev): -63.2785 -63.2785 -30.2227 -30.2227 -29.9361 -29.9361 -29.9347 -29.9347 -0.1541 -0.1541 4.8418 4.8418 4.8607 4.8607 6.4555 6.4555 8.0417 8.0417 8.7214 8.7214 8.7499 8.7499 9.4484 9.4484 9.4712 9.4712 9.5438 9.5438 9.6941 9.6941 9.8286 9.8286 9.9051 9.9051 10.0857 10.0857 10.6387 10.6387 10.7201 10.7201 11.2998 11.2998 11.5903 11.5903 11.6945 11.6945 12.8958 12.8958 16.1041 16.1041 16.1064 16.1064 k = 0.5000 0.5000 0.1429 ( 2860 PWs) bands (ev): -63.2785 -63.2785 -30.2227 -30.2227 -29.9362 -29.9362 -29.9348 -29.9348 -0.1340 -0.1340 4.8396 4.8396 4.8585 4.8585 6.4015 6.4015 8.0366 8.0366 8.7377 8.7377 8.7674 8.7674 9.4592 9.4592 9.4937 9.4937 9.5573 9.5573 9.6996 9.6996 9.8342 9.8342 9.8865 9.8865 10.0636 10.0636 10.6627 10.6627 10.7184 10.7184 11.2941 11.2941 11.5878 11.5878 11.6913 11.6913 12.8850 12.8850 15.9539 15.9539 15.9568 15.9568 k = 0.5000 0.5000 0.1548 ( 2868 PWs) bands (ev): -63.2785 -63.2785 -30.2228 -30.2228 -29.9362 -29.9362 -29.9348 -29.9348 -0.1123 -0.1123 4.8372 4.8372 4.8562 4.8562 6.3442 6.3442 8.0312 8.0312 8.7555 8.7555 8.7865 8.7865 9.4701 9.4701 9.5168 9.5168 9.5721 9.5721 9.7057 9.7057 9.8407 9.8407 9.8679 9.8679 10.0421 10.0421 10.6863 10.6863 10.7166 10.7166 11.2878 11.2878 11.5850 11.5850 11.6878 11.6878 12.8754 12.8754 15.8033 15.8033 15.8068 15.8068 k = 0.5000 0.5000 0.1667 ( 2868 PWs) bands (ev): -63.2785 -63.2785 -30.2228 -30.2228 -29.9362 -29.9362 -29.9349 -29.9349 -0.0893 -0.0893 4.8347 4.8347 4.8538 4.8538 6.2837 6.2837 8.0257 8.0257 8.7747 8.7747 8.8070 8.8070 9.4807 9.4807 9.5396 9.5396 9.5892 9.5892 9.7120 9.7120 9.8482 9.8482 9.8500 9.8500 10.0212 10.0212 10.7096 10.7096 10.7147 10.7147 11.2808 11.2808 11.5817 11.5817 11.6838 11.6838 12.8673 12.8673 15.6529 15.6529 15.6568 15.6568 k = 0.5000 0.5000 0.1786 ( 2868 PWs) bands (ev): -63.2785 -63.2785 -30.2228 -30.2228 -29.9361 -29.9361 -29.9349 -29.9349 -0.0648 -0.0648 4.8321 4.8321 4.8512 4.8512 6.2204 6.2204 8.0201 8.0201 8.7952 8.7952 8.8291 8.8291 9.4910 9.4910 9.5606 9.5606 9.6094 9.6094 9.7176 9.7176 9.8340 9.8340 9.8569 9.8569 10.0009 10.0009 10.7128 10.7128 10.7324 10.7324 11.2732 11.2732 11.5781 11.5781 11.6793 11.6793 12.8607 12.8607 15.5030 15.5030 15.5073 15.5073 k = 0.5000 0.5000 0.1905 ( 2860 PWs) bands (ev): -63.2785 -63.2785 -30.2228 -30.2228 -29.9361 -29.9361 -29.9349 -29.9349 -0.0391 -0.0391 4.8294 4.8294 4.8485 4.8485 6.1546 6.1546 8.0143 8.0143 8.8171 8.8171 8.8525 8.8525 9.5005 9.5005 9.5788 9.5788 9.6337 9.6337 9.7212 9.7212 9.8218 9.8218 9.8669 9.8669 9.9814 9.9814 10.7107 10.7107 10.7547 10.7547 11.2649 11.2649 11.5740 11.5740 11.6742 11.6742 12.8556 12.8556 15.3541 15.3541 15.3587 15.3587 k = 0.5000 0.5000 0.2024 ( 2860 PWs) bands (ev): -63.2785 -63.2785 -30.2228 -30.2228 -29.9361 -29.9361 -29.9350 -29.9350 -0.0122 -0.0122 4.8265 4.8265 4.8457 4.8457 6.0867 6.0867 8.0086 8.0086 8.8401 8.8401 8.8772 8.8772 9.5092 9.5092 9.5942 9.5942 9.6617 9.6617 9.7203 9.7203 9.8160 9.8160 9.8783 9.8783 9.9629 9.9629 10.7086 10.7086 10.7764 10.7764 11.2558 11.2558 11.5693 11.5693 11.6686 11.6686 12.8521 12.8521 15.2065 15.2065 15.2113 15.2113 k = 0.5000 0.5000 0.2143 ( 2868 PWs) bands (ev): -63.2785 -63.2785 -30.2228 -30.2228 -29.9361 -29.9361 -29.9350 -29.9350 0.0158 0.0158 4.8235 4.8235 4.8427 4.8427 6.0170 6.0170 8.0029 8.0029 8.8643 8.8643 8.9032 8.9032 9.5169 9.5169 9.6074 9.6074 9.6924 9.6924 9.7135 9.7135 9.8185 9.8185 9.8909 9.8909 9.9456 9.9456 10.7065 10.7065 10.7976 10.7976 11.2461 11.2461 11.5640 11.5640 11.6622 11.6622 12.8500 12.8500 15.0607 15.0607 15.0654 15.0654 k = 0.5000 0.5000 0.2262 ( 2852 PWs) bands (ev): -63.2785 -63.2785 -30.2228 -30.2228 -29.9360 -29.9360 -29.9351 -29.9351 0.0448 0.0448 4.8205 4.8205 4.8397 4.8397 5.9459 5.9459 7.9971 7.9971 8.8895 8.8895 8.9304 8.9304 9.5232 9.5232 9.6189 9.6189 9.7021 9.7021 9.7251 9.7251 9.8285 9.8285 9.9032 9.9032 9.9316 9.9316 10.7043 10.7043 10.8182 10.8182 11.2355 11.2355 11.5581 11.5581 11.6551 11.6551 12.8494 12.8494 14.9169 14.9169 14.9215 14.9215 k = 0.5000 0.5000 0.2381 ( 2856 PWs) bands (ev): -63.2785 -63.2785 -30.2229 -30.2229 -29.9360 -29.9360 -29.9351 -29.9351 0.0747 0.0747 4.8174 4.8174 4.8367 4.8367 5.8737 5.8737 7.9915 7.9915 8.9155 8.9155 8.9585 8.9585 9.5279 9.5279 9.6289 9.6289 9.6884 9.6884 9.7590 9.7590 9.8441 9.8441 9.9045 9.9045 9.9317 9.9317 10.7021 10.7021 10.8382 10.8382 11.2242 11.2242 11.5515 11.5515 11.6471 11.6471 12.8500 12.8500 14.7753 14.7753 14.7798 14.7798 k = 0.5000 0.5000 0.2500 ( 2856 PWs) bands (ev): -63.2785 -63.2785 -30.2229 -30.2229 -29.9360 -29.9360 -29.9352 -29.9352 0.1054 0.1054 4.8143 4.8143 4.8335 4.8335 5.8009 5.8009 7.9859 7.9859 8.9422 8.9422 8.9875 8.9875 9.5309 9.5309 9.6377 9.6377 9.6743 9.6743 9.7930 9.7930 9.8638 9.8638 9.8944 9.8944 9.9476 9.9476 10.6999 10.6999 10.8574 10.8574 11.2120 11.2120 11.5440 11.5440 11.6381 11.6381 12.8519 12.8519 14.6364 14.6364 14.6406 14.6406 k = 0.5000 0.5000 0.2619 ( 2864 PWs) bands (ev): -63.2785 -63.2785 -30.2229 -30.2229 -29.9360 -29.9360 -29.9353 -29.9353 0.1366 0.1366 4.8111 4.8111 4.8304 4.8304 5.7277 5.7277 7.9805 7.9805 8.9694 8.9694 9.0173 9.0173 9.5316 9.5316 9.6452 9.6452 9.6611 9.6611 9.8237 9.8237 9.8868 9.8868 9.8871 9.8871 9.9682 9.9682 10.6977 10.6977 10.8758 10.8758 11.1989 11.1989 11.5355 11.5355 11.6281 11.6281 12.8549 12.8549 14.5005 14.5005 14.5042 14.5042 k = 0.5000 0.5000 0.2738 ( 2864 PWs) bands (ev): -63.2785 -63.2785 -30.2229 -30.2229 -29.9360 -29.9360 -29.9353 -29.9353 0.1684 0.1684 4.8079 4.8079 4.8272 4.8272 5.6547 5.6547 7.9752 7.9752 8.9970 8.9970 9.0475 9.0475 9.5299 9.5299 9.6498 9.6498 9.6516 9.6516 9.8394 9.8394 9.8962 9.8962 9.9126 9.9126 9.9915 9.9915 10.6955 10.6955 10.8935 10.8935 11.1851 11.1851 11.5260 11.5260 11.6168 11.6168 12.8587 12.8587 14.3679 14.3679 14.3709 14.3709 k = 0.5000 0.5000 0.2857 ( 2860 PWs) bands (ev): -63.2785 -63.2785 -30.2229 -30.2229 -29.9360 -29.9360 -29.9353 -29.9353 0.2004 0.2004 4.8047 4.8047 4.8240 4.8240 5.5821 5.5821 7.9700 7.9700 9.0246 9.0246 9.0780 9.0780 9.5254 9.5254 9.6410 9.6410 9.6568 9.6568 9.8364 9.8364 9.9259 9.9259 9.9410 9.9410 10.0172 10.0172 10.6934 10.6934 10.9102 10.9102 11.1703 11.1703 11.5152 11.5152 11.6042 11.6042 12.8634 12.8634 14.2389 14.2389 14.2412 14.2412 k = 0.5000 0.5000 0.2976 ( 2884 PWs) bands (ev): -63.2785 -63.2785 -30.2230 -30.2230 -29.9360 -29.9360 -29.9354 -29.9354 0.2326 0.2326 4.8015 4.8015 4.8208 4.8208 5.5103 5.5103 7.9651 7.9651 9.0520 9.0520 9.1086 9.1086 9.5185 9.5185 9.6349 9.6349 9.6609 9.6609 9.8277 9.8277 9.9629 9.9629 9.9718 9.9718 10.0454 10.0454 10.6912 10.6912 10.9259 10.9259 11.1547 11.1547 11.5032 11.5032 11.5900 11.5900 12.8687 12.8687 14.1139 14.1139 14.1152 14.1152 k = 0.5000 0.5000 0.3095 ( 2876 PWs) bands (ev): -63.2785 -63.2785 -30.2230 -30.2230 -29.9360 -29.9360 -29.9355 -29.9355 0.2647 0.2647 4.7984 4.7984 4.8177 4.8177 5.4398 5.4398 7.9603 7.9603 9.0790 9.0790 9.1390 9.1390 9.5096 9.5096 9.6312 9.6312 9.6639 9.6639 9.8182 9.8182 10.0025 10.0025 10.0051 10.0051 10.0758 10.0758 10.6891 10.6891 10.9405 10.9405 11.1384 11.1384 11.4895 11.4895 11.5741 11.5741 12.8746 12.8746 13.9933 13.9933 13.9935 13.9935 k = 0.5000 0.5000 0.3214 ( 2876 PWs) bands (ev): -63.2785 -63.2785 -30.2230 -30.2230 -29.9360 -29.9360 -29.9355 -29.9355 0.2966 0.2966 4.7954 4.7954 4.8147 4.8147 5.3709 5.3709 7.9558 7.9558 9.1054 9.1054 9.1689 9.1689 9.4993 9.4993 9.6295 9.6295 9.6660 9.6660 9.8092 9.8092 10.0407 10.0407 10.0433 10.0433 10.1087 10.1087 10.6871 10.6871 10.9538 10.9538 11.1214 11.1214 11.4742 11.4742 11.5562 11.5562 12.8808 12.8808 13.8762 13.8762 13.8775 13.8775 k = 0.5000 0.5000 0.3333 ( 2884 PWs) bands (ev): -63.2785 -63.2785 -30.2230 -30.2230 -29.9360 -29.9360 -29.9356 -29.9356 0.3280 0.3280 4.7924 4.7924 4.8117 4.8117 5.3041 5.3041 7.9515 7.9515 9.1307 9.1307 9.1981 9.1981 9.4884 9.4884 9.6291 9.6291 9.6671 9.6671 9.8010 9.8010 10.0786 10.0786 10.0849 10.0849 10.1438 10.1438 10.6852 10.6852 10.9653 10.9653 11.1042 11.1042 11.4571 11.4571 11.5363 11.5363 12.8873 12.8873 13.7640 13.7640 13.7668 13.7668 k = 0.5000 0.5000 0.3452 ( 2892 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9360 -29.9360 -29.9356 -29.9356 0.3588 0.3588 4.7896 4.7896 4.8088 4.8088 5.2396 5.2396 7.9474 7.9474 9.1548 9.1548 9.2263 9.2263 9.4774 9.4774 9.6297 9.6297 9.6674 9.6674 9.7939 9.7939 10.1188 10.1188 10.1270 10.1270 10.1813 10.1813 10.6833 10.6833 10.9743 10.9743 11.0873 11.0873 11.4378 11.4378 11.5141 11.5141 12.8939 12.8939 13.6571 13.6571 13.6618 13.6618 k = 0.5000 0.5000 0.3571 ( 2884 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9359 -29.9359 -29.9357 -29.9357 0.3887 0.3887 4.7868 4.7868 4.8060 4.8060 5.1780 5.1780 7.9436 7.9436 9.1774 9.1774 9.2533 9.2533 9.4668 9.4668 9.6310 9.6310 9.6669 9.6669 9.7878 9.7878 10.1613 10.1613 10.1697 10.1697 10.2208 10.2208 10.6816 10.6816 10.9795 10.9795 11.0721 11.0721 11.4163 11.4163 11.4894 11.4894 12.9005 12.9005 13.5561 13.5561 13.5628 13.5628 k = 0.5000 0.5000 0.3690 ( 2884 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9359 -29.9359 -29.9357 -29.9357 0.4174 0.4174 4.7843 4.7843 4.8034 4.8034 5.1195 5.1195 7.9401 7.9401 9.1981 9.1981 9.2788 9.2788 9.4569 9.4569 9.6327 9.6327 9.6658 9.6658 9.7828 9.7828 10.2058 10.2058 10.2128 10.2128 10.2624 10.2624 10.6799 10.6799 10.9784 10.9784 11.0610 11.0610 11.3924 11.3924 11.4620 11.4620 12.9070 12.9070 13.4613 13.4613 13.4703 13.4703 k = 0.5000 0.5000 0.3810 ( 2876 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9359 -29.9359 -29.9357 -29.9357 0.4447 0.4447 4.7819 4.7819 4.8008 4.8008 5.0646 5.0646 7.9368 7.9368 9.2169 9.2169 9.3026 9.3026 9.4480 9.4480 9.6347 9.6347 9.6642 9.6642 9.7787 9.7787 10.2523 10.2523 10.2562 10.2562 10.3059 10.3059 10.6783 10.6783 10.9691 10.9691 11.0559 11.0559 11.3660 11.3660 11.4319 11.4319 12.9133 12.9133 13.3732 13.3732 13.3847 13.3847 k = 0.5000 0.5000 0.3929 ( 2876 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9359 -29.9359 -29.9357 -29.9357 0.4704 0.4704 4.7796 4.7796 4.7984 4.7984 5.0137 5.0137 7.9338 7.9338 9.2336 9.2336 9.3244 9.3244 9.4403 9.4403 9.6368 9.6368 9.6623 9.6623 9.7755 9.7755 10.2997 10.2997 10.3005 10.3005 10.3510 10.3510 10.6769 10.6769 10.9522 10.9522 11.0560 11.0560 11.3370 11.3370 11.3991 11.3991 12.9192 12.9192 13.2923 13.2923 13.3064 13.3064 k = 0.5000 0.5000 0.4048 ( 2868 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9359 -29.9359 -29.9358 -29.9358 0.4943 0.4943 4.7776 4.7776 4.7962 4.7962 4.9671 4.9671 7.9311 7.9311 9.2479 9.2479 9.3442 9.3442 9.4339 9.4339 9.6390 9.6390 9.6602 9.6602 9.7730 9.7730 10.3432 10.3432 10.3501 10.3501 10.3976 10.3976 10.6756 10.6756 10.9301 10.9301 11.0590 11.0590 11.3056 11.3056 11.3637 11.3637 12.9246 12.9246 13.2189 13.2189 13.2359 13.2359 k = 0.5000 0.5000 0.4167 ( 2860 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9359 -29.9359 -29.9358 -29.9358 0.5160 0.5160 4.7757 4.7757 4.7940 4.7940 4.9253 4.9253 7.9288 7.9288 9.2598 9.2598 9.3618 9.3618 9.4288 9.4288 9.6412 9.6412 9.6581 9.6581 9.7711 9.7711 10.3865 10.3865 10.4006 10.4006 10.4454 10.4454 10.6744 10.6744 10.9047 10.9047 11.0628 11.0628 11.2718 11.2718 11.3260 11.3260 12.9294 12.9294 13.1534 13.1534 13.1733 13.1733 k = 0.5000 0.5000 0.4286 ( 2860 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9359 -29.9359 -29.9358 -29.9358 0.5353 0.5353 4.7741 4.7741 4.7918 4.7918 4.8885 4.8885 7.9267 7.9267 9.2695 9.2695 9.3771 9.3771 9.4250 9.4250 9.6432 9.6432 9.6561 9.6561 9.7697 9.7697 10.4294 10.4294 10.4513 10.4513 10.4937 10.4937 10.6734 10.6734 10.8768 10.8768 11.0664 11.0664 11.2364 11.2364 11.2865 11.2865 12.9336 12.9336 13.0962 13.0962 13.1191 13.1191 k = 0.5000 0.5000 0.4405 ( 2860 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9359 -29.9359 -29.9358 -29.9358 0.5521 0.5521 4.7727 4.7727 4.7894 4.7894 4.8574 4.8574 7.9249 7.9249 9.2769 9.2769 9.3901 9.3901 9.4225 9.4225 9.6451 9.6451 9.6543 9.6543 9.7687 9.7687 10.4717 10.4717 10.5013 10.5013 10.5419 10.5419 10.6725 10.6725 10.8472 10.8472 11.0688 11.0688 11.2003 11.2003 11.2460 11.2460 12.9368 12.9368 13.0474 13.0474 13.0734 13.0734 k = 0.5000 0.5000 0.4524 ( 2860 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9359 -29.9359 -29.9358 -29.9358 0.5662 0.5662 4.7715 4.7715 4.7865 4.7865 4.8325 4.8325 7.9235 7.9235 9.2824 9.2824 9.4007 9.4007 9.4209 9.4209 9.6467 9.6467 9.6527 9.6527 9.7680 9.7680 10.5132 10.5132 10.5490 10.5490 10.5886 10.5886 10.6718 10.6718 10.8160 10.8160 11.0690 11.0690 11.1655 11.1655 11.2060 11.2060 12.9389 12.9389 13.0073 13.0073 13.0366 13.0366 k = 0.5000 0.5000 0.4643 ( 2872 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9359 -29.9359 -29.9358 -29.9358 0.5773 0.5773 4.7706 4.7706 4.7823 4.7823 4.8148 4.8148 7.9223 7.9223 9.2863 9.2863 9.4090 9.4090 9.4201 9.4201 9.6480 9.6480 9.6515 9.6515 9.7675 9.7675 10.5538 10.5538 10.5925 10.5925 10.6316 10.6316 10.6712 10.6712 10.7837 10.7837 11.0647 11.0647 11.1360 11.1360 11.1686 11.1686 12.9396 12.9396 12.9760 12.9760 13.0091 13.0091 k = 0.5000 0.5000 0.4762 ( 2872 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9359 -29.9359 -29.9358 -29.9358 0.5853 0.5853 4.7700 4.7700 4.7766 4.7766 4.8048 4.8048 7.9215 7.9215 9.2888 9.2888 9.4149 9.4149 9.4197 9.4197 9.6490 9.6490 9.6506 9.6506 9.7672 9.7672 10.5934 10.5934 10.6286 10.6286 10.6671 10.6671 10.6707 10.6707 10.7514 10.7514 11.0535 11.0535 11.1171 11.1171 11.1368 11.1368 12.9386 12.9386 12.9536 12.9536 12.9909 12.9909 k = 0.5000 0.5000 0.4881 ( 2872 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9359 -29.9359 -29.9359 -29.9359 0.5902 0.5902 4.7696 4.7696 4.7714 4.7714 4.8005 4.8005 7.9211 7.9211 9.2901 9.2901 9.4184 9.4184 9.4196 9.4196 9.6496 9.6496 9.6500 9.6500 9.7670 9.7670 10.6313 10.6313 10.6533 10.6533 10.6703 10.6703 10.6850 10.6850 10.7250 10.7250 11.0398 11.0398 11.1090 11.1090 11.1149 11.1149 12.9367 12.9367 12.9402 12.9402 12.9813 12.9813 k = 0.5000 0.5000 0.5000 ( 2872 PWs) bands (ev): -63.2785 -63.2785 -30.2231 -30.2231 -29.9359 -29.9359 -29.9359 -29.9359 0.5918 0.5918 4.7694 4.7694 4.7694 4.7694 4.7993 4.7993 7.9209 7.9209 9.2906 9.2906 9.4195 9.4195 9.4195 9.4195 9.6498 9.6498 9.6498 9.6498 9.7670 9.7670 10.6625 10.6625 10.6625 10.6625 10.6697 10.6697 10.6697 10.6697 10.7197 10.7197 11.0337 11.0337 11.1069 11.1069 11.1069 11.1069 12.9357 12.9357 12.9357 12.9357 12.9784 12.9784 Writing output data file MgNi3C.save init_run : 0.21s CPU 0.31s WALL ( 1 calls) electrons : 102.26s CPU 105.07s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 102.25s CPU 105.06s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 322 calls) cegterg : 93.38s CPU 94.71s WALL ( 372 calls) Called by sum_band: Called by *egterg: h_psi : 42.77s CPU 43.83s WALL ( 5895 calls) s_psi : 3.78s CPU 3.80s WALL ( 5895 calls) g_psi : 0.18s CPU 0.16s WALL ( 5201 calls) cdiaghg : 42.62s CPU 43.19s WALL ( 5523 calls) cegterg:over : 4.04s CPU 4.18s WALL ( 5201 calls) cegterg:upda : 2.99s CPU 2.96s WALL ( 5201 calls) cegterg:last : 1.88s CPU 1.90s WALL ( 1016 calls) cdiaghg:chol : 2.47s CPU 2.36s WALL ( 5523 calls) cdiaghg:inve : 1.66s CPU 1.65s WALL ( 5523 calls) cdiaghg:para : 2.45s CPU 2.61s WALL ( 11046 calls) Called by h_psi: h_psi:vloc : 34.11s CPU 35.09s WALL ( 5895 calls) h_psi:vnl : 8.52s CPU 8.59s WALL ( 5895 calls) add_vuspsi : 4.37s CPU 4.48s WALL ( 5895 calls) General routines calbec : 4.14s CPU 4.10s WALL ( 5895 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 31.62s CPU 32.57s WALL ( 725616 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.13s CPU 0.17s WALL ( 644 calls) Parallel routines fft_scatter : 15.84s CPU 16.63s WALL ( 725639 calls) PWSCF : 1m55.02s CPU 2m 8.16s WALL This run was terminated on: 17: 8:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=